(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one

C26H34N4O4 — CID 159725074

IUPAC(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
SMILESCOC[C@H](C)Oc1nc(C(=O)C[C@H](C)CO)cc(N2CCC(C3=CCc4ncccc43)CC2)n1
InChIInChI=1S/C26H34N4O4/c1-17(15-31)13-24(32)23-14-25(29-26(28-23)34-18(2)16-33-3)30-11-8-19(9-12-30)20-6-7-22-21(20)5-4-10-27-22/h4-6,10,14,17-19,31H,7-9,11-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyNANKMTDJMSTXFW-ROUUACIJSA-N
MW466.58 g/mol
LogP3.34
Rot. Bonds10

About (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one

(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one (PubChem CID 159725074) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
PubChem CID159725074
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
SMILESCOC[C@H](C)Oc1nc(C(=O)C[C@H](C)CO)cc(N2CCC(C3=CCc4ncccc43)CC2)n1
InChIInChI=1S/C26H34N4O4/c1-17(15-31)13-24(32)23-14-25(29-26(28-23)34-18(2)16-33-3)30-11-8-19(9-12-30)20-6-7-22-21(20)5-4-10-27-22/h4-6,10,14,17-19,31H,7-9,11-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyNANKMTDJMSTXFW-ROUUACIJSA-N
XLogP3.34
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 126680766
(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 121409299
3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 161112323
6-[1-[6-(2-cyclobutylacetyl)-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-5-[2-(dimethylamino)ethoxy]pyridine-2-carboxamide
CID 140726378
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
CID 126680835
(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
CID 160906220
2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 126680679
4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409158
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
CID 126683934
dimethylamino-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanol
CID 139398050
6-[4-(3-amino-1,6-dimethylindazol-4-yl)oxypiperidin-1-yl]-N-ethyl-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide
CID 121409147
N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 121408988

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?
The IUPAC name of (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one (CID 159725074) is (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one is COC[C@H](C)Oc1nc(C(=O)C[C@H](C)CO)cc(N2CCC(C3=CCc4ncccc43)CC2)n1.
What is the InChIKey of (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?
The InChIKey is NANKMTDJMSTXFW-ROUUACIJSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-17(15-31)13-24(32)23-14-25(29-26(28-23)34-18(2)16-33-3)30-11-8-19(9-12-30)20-6-7-22-21(20)5-4-10-27-22/h4-6,10,14,17-19,31H,7-9,11-13,15-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?
(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one has a molecular weight of 466.58 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 159725074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).