4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C23H29N7O3S — CID 175393899

IUPAC4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESO=S(=O)(C1CC1)N1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)C1
InChIInChI=1S/C23H29N7O3S/c31-34(32,19-5-6-19)30-10-8-17(15-30)25-22-20-7-9-24-21(20)27-23(28-22)26-16-1-3-18(4-2-16)29-11-13-33-14-12-29/h1-4,7,9,17,19H,5-6,8,10-15H2,(H3,24,25,26,27,28)/t17-/m0/s1
InChIKeyPRKGSCGXJHXCCY-KRWDZBQOSA-N
MW483.60 g/mol
LogP2.52
Rot. Bonds7

About 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175393899) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID175393899
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESO=S(=O)(C1CC1)N1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)C1
InChIInChI=1S/C23H29N7O3S/c31-34(32,19-5-6-19)30-10-8-17(15-30)25-22-20-7-9-24-21(20)27-23(28-22)26-16-1-3-18(4-2-16)29-11-13-33-14-12-29/h1-4,7,9,17,19H,5-6,8,10-15H2,(H3,24,25,26,27,28)/t17-/m0/s1
InChIKeyPRKGSCGXJHXCCY-KRWDZBQOSA-N
XLogP2.52
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
CID 177107911
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175393889
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
(7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide
CID 89350525
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175393899) is 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is O=S(=O)(C1CC1)N1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)C1.
What is the InChIKey of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is PRKGSCGXJHXCCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N7O3S/c31-34(32,19-5-6-19)30-10-8-17(15-30)25-22-20-7-9-24-21(20)27-23(28-22)26-16-1-3-18(4-2-16)29-11-13-33-14-12-29/h1-4,7,9,17,19H,5-6,8,10-15H2,(H3,24,25,26,27,28)/t17-/m0/s1.
What are the key properties of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 483.60 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175393899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).