(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C92H110N22O10 — CID 159024962

IUPAC(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.CNC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1
InChIInChI=1S/2C23H28N6O2.2C23H27N5O3/c2*1-15-14-31-11-10-29(15)21-12-20(16-7-9-28(13-16)23(30)24-2)26-22(27-21)18-6-8-25-19-5-3-4-17(18)19;2*1-15-14-31-11-10-28(15)21-12-20(16-7-9-27(13-16)23(29)30-2)25-22(26-21)18-6-8-24-19-5-3-4-17(18)19/h2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3,(H,24,30);2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3/t15-,16+;15-,16-;15-,16+;15-,16-/m1111/s1
InChIKeyJUDZCXHVOJHZTG-JVVWTSTASA-N
MW1684.04 g/mol
LogP10.70
Rot. Bonds12

About (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate

(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 159024962) has the molecular formula C92H110N22O10 and a molecular weight of 1684.04 g/mol. Its IUPAC name is (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID159024962
Molecular FormulaC92H110N22O10
Molecular Weight1684.04 g/mol
Exact Mass1682.88
IUPAC Name(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.CNC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1
InChIInChI=1S/2C23H28N6O2.2C23H27N5O3/c2*1-15-14-31-11-10-29(15)21-12-20(16-7-9-28(13-16)23(30)24-2)26-22(27-21)18-6-8-25-19-5-3-4-17(18)19;2*1-15-14-31-11-10-28(15)21-12-20(16-7-9-27(13-16)23(29)30-2)25-22(26-21)18-6-8-24-19-5-3-4-17(18)19/h2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3,(H,24,30);2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3/t15-,16+;15-,16-;15-,16+;15-,16-/m1111/s1
InChIKeyJUDZCXHVOJHZTG-JVVWTSTASA-N
XLogP10.70
TPSA328.32 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.04
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

US10800774, Example 28
CID 137498309
US10800774, Example 13
CID 137498317
US10800774, Example 18
CID 137498330
US10800774, Example 17
CID 137498354
US10800774, Example 22
CID 137498429
US10800774, Example 27
CID 137498435
3-Methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 123965268
(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 142463200
6-(1-aminoheptan-3-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-[1-[(E)-but-2-en-2-yl]piperidin-3-yl]-2-propan-2-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740142
1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740160
ethane;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-3-ylpyrimidin-4-amine;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-4-ylpyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 144740205
ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144740256

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 159024962) is (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CNC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.CNC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.COC(=O)N1CC[C@H](c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)C1.
What is the InChIKey of (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is JUDZCXHVOJHZTG-JVVWTSTASA-N. The full InChI is InChI=1S/2C23H28N6O2.2C23H27N5O3/c2*1-15-14-31-11-10-29(15)21-12-20(16-7-9-28(13-16)23(30)24-2)26-22(27-21)18-6-8-25-19-5-3-4-17(18)19;2*1-15-14-31-11-10-28(15)21-12-20(16-7-9-27(13-16)23(29)30-2)25-22(26-21)18-6-8-24-19-5-3-4-17(18)19/h2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3,(H,24,30);2*3-4,6,8,12,15-16H,5,7,9-11,13-14H2,1-2H3/t15-,16+;15-,16-;15-,16+;15-,16-/m1111/s1.
What are the key properties of (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 1684.04 g/mol, XLogP of 10.70, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;(3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylpyrrolidine-1-carboxamide;methyl (3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate;methyl (3R)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159024962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).