N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide

C31H32N8O3 — CID 122511678

IUPACN-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
SMILESN#CC(=C[C@@H]1CCCN1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C31H32N8O3/c32-18-20(17-22-5-4-16-34-22)30(40)37-21-8-10-24(11-9-21)39-29-27(28(33)35-19-36-29)38(31(39)41)23-12-14-26(15-13-23)42-25-6-2-1-3-7-25/h1-3,6-7,12-15,17,19,21-22,24,34H,4-5,8-11,16H2,(H,37,40)(H2,33,35,36)/t21?,22-,24?/m0/s1
InChIKeyAOIRXUQJJMVRJP-MHIUNMELSA-N
MW564.65 g/mol
LogP3.76
Rot. Bonds7

About N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide

N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide (PubChem CID 122511678) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
PubChem CID122511678
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC NameN-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
SMILESN#CC(=C[C@@H]1CCCN1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C31H32N8O3/c32-18-20(17-22-5-4-16-34-22)30(40)37-21-8-10-24(11-9-21)39-29-27(28(33)35-19-36-29)38(31(39)41)23-12-14-26(15-13-23)42-25-6-2-1-3-7-25/h1-3,6-7,12-15,17,19,21-22,24,34H,4-5,8-11,16H2,(H,37,40)(H2,33,35,36)/t21?,22-,24?/m0/s1
InChIKeyAOIRXUQJJMVRJP-MHIUNMELSA-N
XLogP3.76
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
CID 122511842
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
CID 122511604
N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide
CID 140641571
3-(1-aminocyclopropyl)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]prop-2-enenitrile
CID 140641548
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 122511816
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122511868
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
CID 122511800
2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile
CID 122512044
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
CID 122511505

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide (CID 122511678) is N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide is N#CC(=C[C@@H]1CCCN1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide?
The InChIKey is AOIRXUQJJMVRJP-MHIUNMELSA-N. The full InChI is InChI=1S/C31H32N8O3/c32-18-20(17-22-5-4-16-34-22)30(40)37-21-8-10-24(11-9-21)39-29-27(28(33)35-19-36-29)38(31(39)41)23-12-14-26(15-13-23)42-25-6-2-1-3-7-25/h1-3,6-7,12-15,17,19,21-22,24,34H,4-5,8-11,16H2,(H,37,40)(H2,33,35,36)/t21?,22-,24?/m0/s1.
What are the key properties of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide?
N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 564.65 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 122511678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).