3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine

C27H33Cl2N5O3 — CID 139395946

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(CN[C@H]4CCN(C)C4)cc3c(NCC3CCCO3)n2)c1Cl
InChIInChI=1S/C27H33Cl2N5O3/c1-34-7-6-17(15-34)31-13-18-10-20-16(12-30-18)9-21(33-27(20)32-14-19-5-4-8-37-19)24-25(28)22(35-2)11-23(36-3)26(24)29/h9-12,17,19,31H,4-8,13-15H2,1-3H3,(H,32,33)/t17-,19?/m0/s1
InChIKeyPHYIWZYNFXIPMZ-KKFHFHRHSA-N
MW546.50 g/mol
LogP5.01
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine (PubChem CID 139395946) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine
PubChem CID139395946
Molecular FormulaC27H33Cl2N5O3
Molecular Weight546.50 g/mol
Exact Mass545.20
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(CN[C@H]4CCN(C)C4)cc3c(NCC3CCCO3)n2)c1Cl
InChIInChI=1S/C27H33Cl2N5O3/c1-34-7-6-17(15-34)31-13-18-10-20-16(12-30-18)9-21(33-27(20)32-14-19-5-4-8-37-19)24-25(28)22(35-2)11-23(36-3)26(24)29/h9-12,17,19,31H,4-8,13-15H2,1-3H3,(H,32,33)/t17-,19?/m0/s1
InChIKeyPHYIWZYNFXIPMZ-KKFHFHRHSA-N
XLogP5.01
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine with MolForge

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-methyl-1-N-(oxolan-2-ylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395611
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
N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 142381492
3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-N-(1-methylpyrrolidin-3-yl)-2,6-naphthyridin-1-amine
CID 135181139
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-[(1-methylpyrazol-4-yl)methyl]-7-N-[(3S)-oxan-3-yl]-2,6-naphthyridine-1,7-diamine
CID 135180783
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine
CID 139395977
3-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-1-N-(cyclopropylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395509
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179896
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
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
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine (CID 139395946) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(CN[C@H]4CCN(C)C4)cc3c(NCC3CCCO3)n2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine?
The InChIKey is PHYIWZYNFXIPMZ-KKFHFHRHSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-34-7-6-17(15-34)31-13-18-10-20-16(12-30-18)9-21(33-27(20)32-14-19-5-4-8-37-19)24-25(28)22(35-2)11-23(36-3)26(24)29/h9-12,17,19,31H,4-8,13-15H2,1-3H3,(H,32,33)/t17-,19?/m0/s1.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine has a molecular weight of 546.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[[(3S)-1-methylpyrrolidin-3-yl]amino]methyl]-N-(oxolan-2-ylmethyl)-2,6-naphthyridin-1-amine is sourced from PubChem (CID 139395946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).