1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one

C29H29N7O — CID 171090161

IUPAC1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2ccc(Cn3ccccc3=O)cc2)ncn1
InChIInChI=1S/C29H29N7O/c1-19-13-24-23(10-11-31-29(24)30)20(2)25(19)16-33-27-14-26(34-18-35-27)32-15-21-6-8-22(9-7-21)17-36-12-4-3-5-28(36)37/h3-14,18H,15-17H2,1-2H3,(H2,30,31)(H2,32,33,34,35)
InChIKeyPAULGJZMWAQZSV-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.66
Rot. Bonds8

About 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 171090161) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
PubChem CID171090161
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2ccc(Cn3ccccc3=O)cc2)ncn1
InChIInChI=1S/C29H29N7O/c1-19-13-24-23(10-11-31-29(24)30)20(2)25(19)16-33-27-14-26(34-18-35-27)32-15-21-6-8-22(9-7-21)17-36-12-4-3-5-28(36)37/h3-14,18H,15-17H2,1-2H3,(H2,30,31)(H2,32,33,34,35)
InChIKeyPAULGJZMWAQZSV-UHFFFAOYSA-N
XLogP4.66
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one (CID 171090161) is 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one is Cc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2ccc(Cn3ccccc3=O)cc2)ncn1.
What is the InChIKey of 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is PAULGJZMWAQZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-19-13-24-23(10-11-31-29(24)30)20(2)25(19)16-33-27-14-26(34-18-35-27)32-15-21-6-8-22(9-7-21)17-36-12-4-3-5-28(36)37/h3-14,18H,15-17H2,1-2H3,(H2,30,31)(H2,32,33,34,35).
What are the key properties of 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 491.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 171090161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).