[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

C30H40N6O2 — CID 143946143

IUPAC[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCC/C(=N\c1cnccc1C)c1c(C)nc(NCc2ccc(OC)c(C)c2)nc1NC1CCC(CO)C1
InChIInChI=1S/C30H40N6O2/c1-6-7-25(35-26-17-31-13-12-19(26)2)28-21(4)33-30(32-16-22-9-11-27(38-5)20(3)14-22)36-29(28)34-24-10-8-23(15-24)18-37/h9,11-14,17,23-24,37H,6-8,10,15-16,18H2,1-5H3,(H2,32,33,34,36)/b35-25+
InChIKeyHUVGGKWFUMQEPN-KVQDIILNSA-N
MW516.69 g/mol
LogP5.91
Rot. Bonds11

About [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946143) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143946143
Molecular FormulaC30H40N6O2
Molecular Weight516.69 g/mol
Exact Mass516.32
IUPAC Name[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCC/C(=N\c1cnccc1C)c1c(C)nc(NCc2ccc(OC)c(C)c2)nc1NC1CCC(CO)C1
InChIInChI=1S/C30H40N6O2/c1-6-7-25(35-26-17-31-13-12-19(26)2)28-21(4)33-30(32-16-22-9-11-27(38-5)20(3)14-22)36-29(28)34-24-10-8-23(15-24)18-37/h9,11-14,17,23-24,37H,6-8,10,15-16,18H2,1-5H3,(H2,32,33,34,36)/b35-25+
InChIKeyHUVGGKWFUMQEPN-KVQDIILNSA-N
XLogP5.91
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945521
[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946314
[(1R,3S)-3-[[2-(cyclopropylmethylamino)-5-(7-methoxy-5-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643630
1-(4-ethylcyclohexyl)-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
CID 63451553
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]isoquinolin-5-amine
CID 142430528
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209928
[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70644097
[3-[[2-(2,2-dimethylpropylamino)-5-[5-(methoxymethyl)furo[2,3-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945889
ethane;2-[4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-7-methyl-6H-furo[2,3-c]pyridin-5-one
CID 143945558
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 63329564
5-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 22640045

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946143) is [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is CCC/C(=N\c1cnccc1C)c1c(C)nc(NCc2ccc(OC)c(C)c2)nc1NC1CCC(CO)C1.
What is the InChIKey of [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is HUVGGKWFUMQEPN-KVQDIILNSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-6-7-25(35-26-17-31-13-12-19(26)2)28-21(4)33-30(32-16-22-9-11-27(38-5)20(3)14-22)36-29(28)34-24-10-8-23(15-24)18-37/h9,11-14,17,23-24,37H,6-8,10,15-16,18H2,1-5H3,(H2,32,33,34,36)/b35-25+.
What are the key properties of [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 516.69 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).