methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate

C26H27ClN8O3 — CID 165394543

IUPACmethyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
SMILESCOC(=O)Nc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC)ncc2Cl)ccc2nccnc12
InChIInChI=1S/C26H27ClN8O3/c1-37-21-13-16(15-7-9-28-10-8-15)3-4-18(21)33-25-31-14-17(27)24(35-25)32-20-6-5-19-22(30-12-11-29-19)23(20)34-26(36)38-2/h3-6,11-15,28H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33,35)
InChIKeyKPMHCFVFGDXENM-UHFFFAOYSA-N
MW535.01 g/mol
LogP5.21
Rot. Bonds7

About methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate

methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate (PubChem CID 165394543) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
PubChem CID165394543
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Namemethyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
SMILESCOC(=O)Nc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC)ncc2Cl)ccc2nccnc12
InChIInChI=1S/C26H27ClN8O3/c1-37-21-13-16(15-7-9-28-10-8-15)3-4-18(21)33-25-31-14-17(27)24(35-25)32-20-6-5-19-22(30-12-11-29-19)23(20)34-26(36)38-2/h3-6,11-15,28H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33,35)
InChIKeyKPMHCFVFGDXENM-UHFFFAOYSA-N
XLogP5.21
TPSA135.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 165394459
N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394577
N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394555
5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 130374880
2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
CID 129110466
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]acetamide
CID 165394599
N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278151
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 45381799
4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 153041408
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394497
N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 170547382

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate?
The IUPAC name of methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate (CID 165394543) is methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate?
The canonical SMILES for methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate is COC(=O)Nc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC)ncc2Cl)ccc2nccnc12.
What is the InChIKey of methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate?
The InChIKey is KPMHCFVFGDXENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-37-21-13-16(15-7-9-28-10-8-15)3-4-18(21)33-25-31-14-17(27)24(35-25)32-20-6-5-19-22(30-12-11-29-19)23(20)34-26(36)38-2/h3-6,11-15,28H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33,35).
What are the key properties of methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate?
methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate has a molecular weight of 535.01 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate is sourced from PubChem (CID 165394543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).