N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide

C32H38ClN7O2 — CID 21303002

IUPACN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C32H38ClN7O2/c1-20-5-4-6-25(33)28(20)32(41)37-26-12-7-21(17-27(26)42-3)24-18-40(31-29(24)30(34)35-19-36-31)23-10-8-22(9-11-23)39-15-13-38(2)14-16-39/h4-7,12,17-19,22-23H,8-11,13-16H2,1-3H3,(H,37,41)(H2,34,35,36)
InChIKeyCKLADYLRSKDFRI-UHFFFAOYSA-N
MW588.16 g/mol
LogP5.63
Rot. Bonds6

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide (PubChem CID 21303002) has the molecular formula C32H38ClN7O2 and a molecular weight of 588.16 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
PubChem CID21303002
Molecular FormulaC32H38ClN7O2
Molecular Weight588.16 g/mol
Exact Mass587.28
IUPAC NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C32H38ClN7O2/c1-20-5-4-6-25(33)28(20)32(41)37-26-12-7-21(17-27(26)42-3)24-18-40(31-29(24)30(34)35-19-36-31)23-10-8-22(9-11-23)39-15-13-38(2)14-16-39/h4-7,12,17-19,22-23H,8-11,13-16H2,1-3H3,(H,37,41)(H2,34,35,36)
InChIKeyCKLADYLRSKDFRI-UHFFFAOYSA-N
XLogP5.63
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.16
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide with MolForge

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Related Compounds

5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 20817083
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
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
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 139423485
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014

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]-2-methoxyphenyl]-2-chloro-6-methylbenzamide?
The IUPAC name of 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) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide is COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1c(C)cccc1Cl.
What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide?
The InChIKey is CKLADYLRSKDFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN7O2/c1-20-5-4-6-25(33)28(20)32(41)37-26-12-7-21(17-27(26)42-3)24-18-40(31-29(24)30(34)35-19-36-31)23-10-8-22(9-11-23)39-15-13-38(2)14-16-39/h4-7,12,17-19,22-23H,8-11,13-16H2,1-3H3,(H,37,41)(H2,34,35,36).
What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide?
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide has a molecular weight of 588.16 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methoxyphenyl]-2-chloro-6-methylbenzamide is sourced from PubChem (CID 21303002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).