N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine

C32H36ClN9 — CID 87995880

IUPACN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine
SMILESCc1cccc2nc(Nc3ccc(-c4cn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc(Cl)c12
InChIInChI=1S/C32H36ClN9/c1-20-4-3-5-26-27(20)29(33)39-32(38-26)37-22-8-6-21(7-9-22)25-18-42(31-28(25)30(34)35-19-36-31)24-12-10-23(11-13-24)41-16-14-40(2)15-17-41/h3-9,18-19,23-24H,10-17H2,1-2H3,(H2,34,35,36)(H,37,38,39)
InChIKeyGIFMCFZULBMDLJ-UHFFFAOYSA-N
MW582.16 g/mol
LogP6.06
Rot. Bonds5

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine (PubChem CID 87995880) has the molecular formula C32H36ClN9 and a molecular weight of 582.16 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine
PubChem CID87995880
Molecular FormulaC32H36ClN9
Molecular Weight582.16 g/mol
Exact Mass581.28
IUPAC NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine
SMILESCc1cccc2nc(Nc3ccc(-c4cn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc(Cl)c12
InChIInChI=1S/C32H36ClN9/c1-20-4-3-5-26-27(20)29(33)39-32(38-26)37-22-8-6-21(7-9-22)25-18-42(31-28(25)30(34)35-19-36-31)24-12-10-23(11-13-24)41-16-14-40(2)15-17-41/h3-9,18-19,23-24H,10-17H2,1-2H3,(H2,34,35,36)(H,37,38,39)
InChIKeyGIFMCFZULBMDLJ-UHFFFAOYSA-N
XLogP6.06
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.16
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine with MolForge

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Related Compounds

5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
CID 160520379
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 10213398
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 11981347
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2,6-difluorobenzenesulfonamide
CID 10191717

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine?
The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine (CID 87995880) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine.
What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine?
The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine is Cc1cccc2nc(Nc3ccc(-c4cn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc(Cl)c12.
What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine?
The InChIKey is GIFMCFZULBMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN9/c1-20-4-3-5-26-27(20)29(33)39-32(38-26)37-22-8-6-21(7-9-22)25-18-42(31-28(25)30(34)35-19-36-31)24-12-10-23(11-13-24)41-16-14-40(2)15-17-41/h3-9,18-19,23-24H,10-17H2,1-2H3,(H2,34,35,36)(H,37,38,39).
What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine?
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine has a molecular weight of 582.16 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine is sourced from PubChem (CID 87995880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).