N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C32H37ClN6O2 — CID 86293280

IUPACN-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIInChI=1S/C32H37ClN6O2/c1-4-29(40)36-25-13-11-12-23(20-25)16-19-39-30-24(21-27(31(39)41)26-14-7-8-15-28(26)33)22-35-32(37-30)34-17-9-10-18-38(5-2)6-3/h4,7-8,11-15,20-22H,1,5-6,9-10,16-19H2,2-3H3,(H,36,40)(H,34,35,37)
InChIKeyYOQKLHUPUONSAT-UHFFFAOYSA-N
MW573.14 g/mol
LogP6.01
Rot. Bonds14

About N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86293280) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
PubChem CID86293280
Molecular FormulaC32H37ClN6O2
Molecular Weight573.14 g/mol
Exact Mass572.27
IUPAC NameN-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIInChI=1S/C32H37ClN6O2/c1-4-29(40)36-25-13-11-12-23(20-25)16-19-39-30-24(21-27(31(39)41)26-14-7-8-15-28(26)33)22-35-32(37-30)34-17-9-10-18-38(5-2)6-3/h4,7-8,11-15,20-22H,1,5-6,9-10,16-19H2,2-3H3,(H,36,40)(H,34,35,37)
InChIKeyYOQKLHUPUONSAT-UHFFFAOYSA-N
XLogP6.01
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide 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-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86293280) is N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1.
What is the InChIKey of N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?
The InChIKey is YOQKLHUPUONSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O2/c1-4-29(40)36-25-13-11-12-23(20-25)16-19-39-30-24(21-27(31(39)41)26-14-7-8-15-28(26)33)22-35-32(37-30)34-17-9-10-18-38(5-2)6-3/h4,7-8,11-15,20-22H,1,5-6,9-10,16-19H2,2-3H3,(H,36,40)(H,34,35,37).
What are the key properties of N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?
N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 573.14 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86293280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).