N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide

C25H26N6O2 — CID 123827591

IUPACN-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc(CNc3nc(=O)[nH]c4ncccc34)cc2)c1
InChIInChI=1S/C25H26N6O2/c1-31(2)14-13-27-24(32)20-6-3-5-19(15-20)18-10-8-17(9-11-18)16-28-23-21-7-4-12-26-22(21)29-25(33)30-23/h3-12,15H,13-14,16H2,1-2H3,(H,27,32)(H2,26,28,29,30,33)
InChIKeyUUOGFYVBWMCJCS-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.89
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide (PubChem CID 123827591) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide
PubChem CID123827591
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc(CNc3nc(=O)[nH]c4ncccc34)cc2)c1
InChIInChI=1S/C25H26N6O2/c1-31(2)14-13-27-24(32)20-6-3-5-19(15-20)18-10-8-17(9-11-18)16-28-23-21-7-4-12-26-22(21)29-25(33)30-23/h3-12,15H,13-14,16H2,1-2H3,(H,27,32)(H2,26,28,29,30,33)
InChIKeyUUOGFYVBWMCJCS-UHFFFAOYSA-N
XLogP2.89
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide (CID 123827591) is N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide is CN(C)CCNC(=O)c1cccc(-c2ccc(CNc3nc(=O)[nH]c4ncccc34)cc2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The InChIKey is UUOGFYVBWMCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-31(2)14-13-27-24(32)20-6-3-5-19(15-20)18-10-8-17(9-11-18)16-28-23-21-7-4-12-26-22(21)29-25(33)30-23/h3-12,15H,13-14,16H2,1-2H3,(H,27,32)(H2,26,28,29,30,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 123827591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).