5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H31ClN6O2 — CID 144749919

IUPAC5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cc(N(C)N)c1N
InChIInChI=1S/C27H31ClN6O2/c1-15(2)33-25-23(31-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22(29)21(14-20)32(4)30/h5-9,13-15,24H,10-12,29-30H2,1-4H3
InChIKeyGSIXAOHWZYIDQQ-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.87
Rot. Bonds5

About 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 144749919) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID144749919
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cc(N(C)N)c1N
InChIInChI=1S/C27H31ClN6O2/c1-15(2)33-25-23(31-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22(29)21(14-20)32(4)30/h5-9,13-15,24H,10-12,29-30H2,1-4H3
InChIKeyGSIXAOHWZYIDQQ-UHFFFAOYSA-N
XLogP4.87
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 121282728
5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 144749940
(4R)-4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567782
4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-[3-(fluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567248
(4R)-4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86290957
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-2-(1,3-thiazol-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567503
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(1,3-oxazol-2-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567365
4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567123
5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 157404039
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(6-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567305
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 144749919) is 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cc(N(C)N)c1N.
What is the InChIKey of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is GSIXAOHWZYIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-15(2)33-25-23(31-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22(29)21(14-20)32(4)30/h5-9,13-15,24H,10-12,29-30H2,1-4H3.
What are the key properties of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 507.04 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 144749919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).