2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide

C37H40N8O2 — CID 75201810

IUPAC2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C2CC2)CC1
InChIInChI=1S/C37H40N8O2/c1-43-14-16-45(17-15-43)23-28-10-11-29(20-30(28)26-8-9-26)41-34(46)19-25-5-3-4-24(18-25)6-7-27-22-40-37(38)42-35(27)33-21-31-32(44(33)2)12-13-39-36(31)47/h3-5,10-11,18,20-22,26H,8-9,12-17,19,23H2,1-2H3,(H,39,47)(H,41,46)(H2,38,40,42)
InChIKeySTURPRCCVOWOES-UHFFFAOYSA-N
MW628.78 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide (PubChem CID 75201810) has the molecular formula C37H40N8O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
PubChem CID75201810
Molecular FormulaC37H40N8O2
Molecular Weight628.78 g/mol
Exact Mass628.33
IUPAC Name2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C2CC2)CC1
InChIInChI=1S/C37H40N8O2/c1-43-14-16-45(17-15-43)23-28-10-11-29(20-30(28)26-8-9-26)41-34(46)19-25-5-3-4-24(18-25)6-7-27-22-40-37(38)42-35(27)33-21-31-32(44(33)2)12-13-39-36(31)47/h3-5,10-11,18,20-22,26H,8-9,12-17,19,23H2,1-2H3,(H,39,47)(H,41,46)(H2,38,40,42)
InChIKeySTURPRCCVOWOES-UHFFFAOYSA-N
XLogP3.56
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.78
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]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 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide (CID 75201810) is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide is CN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C2CC2)CC1.
What is the InChIKey of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The InChIKey is STURPRCCVOWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O2/c1-43-14-16-45(17-15-43)23-28-10-11-29(20-30(28)26-8-9-26)41-34(46)19-25-5-3-4-24(18-25)6-7-27-22-40-37(38)42-35(27)33-21-31-32(44(33)2)12-13-39-36(31)47/h3-5,10-11,18,20-22,26H,8-9,12-17,19,23H2,1-2H3,(H,39,47)(H,41,46)(H2,38,40,42).
What are the key properties of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide has a molecular weight of 628.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 75201810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).