2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

C29H34ClN9O3 — CID 143611556

IUPAC2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(OC)c(Cl)c(Nc2nccnc2-c2cc(Nc3ccc(CN4CCN(CCO)CC4)cn3)ncn2)c1C
InChIInChI=1S/C29H34ClN9O3/c1-19-22(41-2)15-23(42-3)26(30)27(19)37-29-28(31-6-7-32-29)21-14-25(35-18-34-21)36-24-5-4-20(16-33-24)17-39-10-8-38(9-11-39)12-13-40/h4-7,14-16,18,40H,8-13,17H2,1-3H3,(H,32,37)(H,33,34,35,36)
InChIKeyAMXZEJWKAOCUBV-UHFFFAOYSA-N
MW592.10 g/mol
LogP3.90
Rot. Bonds11

About 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 143611556) has the molecular formula C29H34ClN9O3 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
PubChem CID143611556
Molecular FormulaC29H34ClN9O3
Molecular Weight592.10 g/mol
Exact Mass591.25
IUPAC Name2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(OC)c(Cl)c(Nc2nccnc2-c2cc(Nc3ccc(CN4CCN(CCO)CC4)cn3)ncn2)c1C
InChIInChI=1S/C29H34ClN9O3/c1-19-22(41-2)15-23(42-3)26(30)27(19)37-29-28(31-6-7-32-29)21-14-25(35-18-34-21)36-24-5-4-20(16-33-24)17-39-10-8-38(9-11-39)12-13-40/h4-7,14-16,18,40H,8-13,17H2,1-3H3,(H,32,37)(H,33,34,35,36)
InChIKeyAMXZEJWKAOCUBV-UHFFFAOYSA-N
XLogP3.90
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide
CID 24815234
1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
CID 87296352
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815484
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815482
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine
CID 73426390
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indazol-3-amine
CID 145192787
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815485
6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 143611540
5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyridin-2-amine
CID 172866624
1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea
CID 143611557
8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
CID 141249481
(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 143611556) is 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is COc1cc(OC)c(Cl)c(Nc2nccnc2-c2cc(Nc3ccc(CN4CCN(CCO)CC4)cn3)ncn2)c1C.
What is the InChIKey of 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is AMXZEJWKAOCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O3/c1-19-22(41-2)15-23(42-3)26(30)27(19)37-29-28(31-6-7-32-29)21-14-25(35-18-34-21)36-24-5-4-20(16-33-24)17-39-10-8-38(9-11-39)12-13-40/h4-7,14-16,18,40H,8-13,17H2,1-3H3,(H,32,37)(H,33,34,35,36).
What are the key properties of 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 592.10 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 143611556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).