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

C33H41N7O2 — CID 139922678

IUPAC2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H41N7O2/c1-38-14-16-39(17-15-38)24-9-11-25(12-10-24)40-20-28(30-31(34)36-21-37-33(30)40)23-8-13-26(29(19-23)42-2)27(32(35)41)18-22-6-4-3-5-7-22/h3-8,13,19-21,24-25,27H,9-12,14-18H2,1-2H3,(H2,35,41)(H2,34,36,37)
InChIKeyDDVZPXWCTJHISC-UHFFFAOYSA-N
MW567.74 g/mol
LogP4.23
Rot. Bonds8

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

2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide (PubChem CID 139922678) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
PubChem CID139922678
Molecular FormulaC33H41N7O2
Molecular Weight567.74 g/mol
Exact Mass567.33
IUPAC Name2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H41N7O2/c1-38-14-16-39(17-15-38)24-9-11-25(12-10-24)40-20-28(30-31(34)36-21-37-33(30)40)23-8-13-26(29(19-23)42-2)27(32(35)41)18-22-6-4-3-5-7-22/h3-8,13,19-21,24-25,27H,9-12,14-18H2,1-2H3,(H2,35,41)(H2,34,36,37)
InChIKeyDDVZPXWCTJHISC-UHFFFAOYSA-N
XLogP4.23
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?
The IUPAC name of 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide (CID 139922678) is 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?
The canonical SMILES for 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide is COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1C(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?
The InChIKey is DDVZPXWCTJHISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-38-14-16-39(17-15-38)24-9-11-25(12-10-24)40-20-28(30-31(34)36-21-37-33(30)40)23-8-13-26(29(19-23)42-2)27(32(35)41)18-22-6-4-3-5-7-22/h3-8,13,19-21,24-25,27H,9-12,14-18H2,1-2H3,(H2,35,41)(H2,34,36,37).
What are the key properties of 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide?
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide has a molecular weight of 567.74 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide is sourced from PubChem (CID 139922678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).