1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one

C32H32N6O2 — CID 171090684

IUPAC1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccc(C4CC4)c3=O)cc2)ncn1
InChIInChI=1S/C32H32N6O2/c1-20-14-27-25(11-12-34-31(27)33)21(2)28(20)16-35-29-15-30(37-19-36-29)40-18-23-7-5-22(6-8-23)17-38-13-3-4-26(32(38)39)24-9-10-24/h3-8,11-15,19,24H,9-10,16-18H2,1-2H3,(H2,33,34)(H,35,36,37)
InChIKeyQNINQOWOVLWUER-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.50
Rot. Bonds9

About 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one

1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one (PubChem CID 171090684) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one
PubChem CID171090684
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccc(C4CC4)c3=O)cc2)ncn1
InChIInChI=1S/C32H32N6O2/c1-20-14-27-25(11-12-34-31(27)33)21(2)28(20)16-35-29-15-30(37-19-36-29)40-18-23-7-5-22(6-8-23)17-38-13-3-4-26(32(38)39)24-9-10-24/h3-8,11-15,19,24H,9-10,16-18H2,1-2H3,(H2,33,34)(H,35,36,37)
InChIKeyQNINQOWOVLWUER-UHFFFAOYSA-N
XLogP5.50
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
CID 171090396
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 171090161
5,7-dimethyl-6-[[[6-(quinolin-6-ylmethoxy)pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
CID 171089657
1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one
CID 171090667
6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
CID 171090050
ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate
CID 171090590
3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid
CID 171090507
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-[(5-cyclopropylpyrazolo[1,5-a]pyridin-2-yl)methyl]pyrimidine-4,6-diamine
CID 171089623
5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
CID 171090125
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyridazin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 177306535
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-[(6-cyclopropylimidazo[1,2-b]pyridazin-2-yl)methyl]pyrimidine-4,6-diamine
CID 171090541
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
CID 171090226

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one?
The IUPAC name of 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one (CID 171090684) is 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one.
What is the SMILES notation for 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one?
The canonical SMILES for 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccc(C4CC4)c3=O)cc2)ncn1.
What is the InChIKey of 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one?
The InChIKey is QNINQOWOVLWUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-20-14-27-25(11-12-34-31(27)33)21(2)28(20)16-35-29-15-30(37-19-36-29)40-18-23-7-5-22(6-8-23)17-38-13-3-4-26(32(38)39)24-9-10-24/h3-8,11-15,19,24H,9-10,16-18H2,1-2H3,(H2,33,34)(H,35,36,37).
What are the key properties of 1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one?
1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one has a molecular weight of 532.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 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]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one is sourced from PubChem (CID 171090684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).