6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine

C27H31ClN8OS — CID 165394459

IUPAC6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
SMILESCSNc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC(C)C)ncc2Cl)ccc2nccnc12
InChIInChI=1S/C27H31ClN8OS/c1-16(2)37-23-14-18(17-8-10-29-11-9-17)4-5-20(23)34-27-32-15-19(28)26(35-27)33-22-7-6-21-24(25(22)36-38-3)31-13-12-30-21/h4-7,12-17,29,36H,8-11H2,1-3H3,(H2,32,33,34,35)
InChIKeyLKKXDWKRTFCMTP-UHFFFAOYSA-N
MW551.12 g/mol
LogP6.50
Rot. Bonds9

About 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 165394459) has the molecular formula C27H31ClN8OS and a molecular weight of 551.12 g/mol. Its IUPAC name is 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

Compound Name6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
PubChem CID165394459
Molecular FormulaC27H31ClN8OS
Molecular Weight551.12 g/mol
Exact Mass550.20
IUPAC Name6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
SMILESCSNc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC(C)C)ncc2Cl)ccc2nccnc12
InChIInChI=1S/C27H31ClN8OS/c1-16(2)37-23-14-18(17-8-10-29-11-9-17)4-5-20(23)34-27-32-15-19(28)26(35-27)33-22-7-6-21-24(25(22)36-38-3)31-13-12-30-21/h4-7,12-17,29,36H,8-11H2,1-3H3,(H2,32,33,34,35)
InChIKeyLKKXDWKRTFCMTP-UHFFFAOYSA-N
XLogP6.50
TPSA108.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.12
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
CID 165394543
N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394555
N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394577
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
5-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 118550100
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-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
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
5-chloro-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-2-phenylpyrimidin-4-amine
CID 167312393
6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane
CID 165394607
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(6-propan-2-ylsulfonylcyclohexa-1,5-dien-1-yl)pyrimidine-2,4-diamine
CID 146656866
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 45381799

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine?
The IUPAC name of 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 165394459) is 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine.
What is the SMILES notation for 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine?
The canonical SMILES for 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine is CSNc1c(Nc2nc(Nc3ccc(C4CCNCC4)cc3OC(C)C)ncc2Cl)ccc2nccnc12.
What is the InChIKey of 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine?
The InChIKey is LKKXDWKRTFCMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8OS/c1-16(2)37-23-14-18(17-8-10-29-11-9-17)4-5-20(23)34-27-32-15-19(28)26(35-27)33-22-7-6-21-24(25(22)36-38-3)31-13-12-30-21/h4-7,12-17,29,36H,8-11H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine?
6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 551.12 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 165394459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).