1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine

C31H33Cl2N5O2 — CID 167095624

IUPAC1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine
SMILESC=CNc1cccc(C)c1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H33Cl2N5O2/c1-5-34-22-12-8-9-18(2)30(22)38-26-14-21-20(17-35-26)13-23(37-31(21)36-16-19-10-6-7-11-19)27-28(32)24(39-3)15-25(40-4)29(27)33/h5,8-9,12-15,17,19,34H,1,6-7,10-11,16H2,2-4H3,(H,35,38)(H,36,37)
InChIKeyPDZPSZNULWNWRA-UHFFFAOYSA-N
MW578.54 g/mol
LogP8.83
Rot. Bonds10

About 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine

1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine (PubChem CID 167095624) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine.

Molecular Properties

Compound Name1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine
PubChem CID167095624
Molecular FormulaC31H33Cl2N5O2
Molecular Weight578.54 g/mol
Exact Mass577.20
IUPAC Name1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine
SMILESC=CNc1cccc(C)c1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H33Cl2N5O2/c1-5-34-22-12-8-9-18(2)30(22)38-26-14-21-20(17-35-26)13-23(37-31(21)36-16-19-10-6-7-11-19)27-28(32)24(39-3)15-25(40-4)29(27)33/h5,8-9,12-15,17,19,34H,1,6-7,10-11,16H2,2-4H3,(H,35,38)(H,36,37)
InChIKeyPDZPSZNULWNWRA-UHFFFAOYSA-N
XLogP8.83
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(ethenylamino)-6-methylanilino]-2,6-naphthyridin-1-yl]amino]ethanol
CID 167095618
1-N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-methyl-6-(methylamino)phenyl]-2,6-naphthyridine-1,7-diamine
CID 142380892
N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 142381492
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]formamide
CID 139395826
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139451130
N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142381493
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-methyl-1-N-(oxolan-2-ylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395611
1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
CID 159338959
3-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-1-N-(cyclopropylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395509
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[3,2-c]pyridin-6-yl]amino]-3-methylphenyl]formamide;prop-1-ene
CID 142381524
N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 135180481
1-N-(cyclopentylmethyl)-3-(2-ethyl-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine-1,7-diamine
CID 139395861

Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine?
The IUPAC name of 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine (CID 167095624) is 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine.
What is the SMILES notation for 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine?
The canonical SMILES for 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine is C=CNc1cccc(C)c1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine?
The InChIKey is PDZPSZNULWNWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-5-34-22-12-8-9-18(2)30(22)38-26-14-21-20(17-35-26)13-23(37-31(21)36-16-19-10-6-7-11-19)27-28(32)24(39-3)15-25(40-4)29(27)33/h5,8-9,12-15,17,19,34H,1,6-7,10-11,16H2,2-4H3,(H,35,38)(H,36,37).
What are the key properties of 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine?
1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine has a molecular weight of 578.54 g/mol, XLogP of 8.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclopentylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-(ethenylamino)-6-methylphenyl]-2,6-naphthyridine-1,7-diamine is sourced from PubChem (CID 167095624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).