N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide

C27H30N6O3 — CID 175062797

IUPACN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1
InChIInChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34)
InChIKeyPHJAIOLLTCSZDT-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.95
Rot. Bonds6

About N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide

N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 175062797) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
PubChem CID175062797
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1
InChIInChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34)
InChIKeyPHJAIOLLTCSZDT-UHFFFAOYSA-N
XLogP2.95
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide (CID 175062797) is N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide is COc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1.
What is the InChIKey of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is PHJAIOLLTCSZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34).
What are the key properties of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 486.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 175062797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).