8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C25H29Cl2N5O3 — CID 135181175

IUPAC8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC3CCCC3)n2)c1Cl
InChIInChI=1S/C25H29Cl2N5O3/c1-33-18-10-19(34-2)22(27)20(21(18)26)17-9-15-12-29-25(30-16-7-8-35-13-16)32-23(15)24(31-17)28-11-14-5-3-4-6-14/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyWUGIJEUIZLAARY-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.82
Rot. Bonds8

About 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135181175) has the molecular formula C25H29Cl2N5O3 and a molecular weight of 518.45 g/mol. Its IUPAC name is 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135181175
Molecular FormulaC25H29Cl2N5O3
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC3CCCC3)n2)c1Cl
InChIInChI=1S/C25H29Cl2N5O3/c1-33-18-10-19(34-2)22(27)20(21(18)26)17-9-15-12-29-25(30-16-7-8-35-13-16)32-23(15)24(31-17)28-11-14-5-3-4-6-14/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyWUGIJEUIZLAARY-UHFFFAOYSA-N
XLogP5.82
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180770
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180995
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180421
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180256
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethyl-2-N-methylpyrido[3,4-d]pyrimidine-2,8-diamine;oxolane
CID 142381362
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 135180083
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-[(3S,4R)-4-methyloxolan-3-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 157302741
1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
CID 160934937
1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 158436797

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135181175) is 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC3CCCC3)n2)c1Cl.
What is the InChIKey of 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is WUGIJEUIZLAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O3/c1-33-18-10-19(34-2)22(27)20(21(18)26)17-9-15-12-29-25(30-16-7-8-35-13-16)32-23(15)24(31-17)28-11-14-5-3-4-6-14/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,28,31)(H,29,30,32).
What are the key properties of 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 518.45 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).