4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one

C37H51F2N7O — CID 170308166

IUPAC4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=CCCCCn1c(=O)c(N2CCN(C(C)C)CC2)cc2c(NCCc3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)ncnc21
InChIInChI=1S/C37H51F2N7O/c1-5-7-8-9-18-46-35-32(26-33(36(46)47)45-23-21-44(22-24-45)28(3)4)34(41-27-42-35)40-16-13-29-11-10-12-31(25-29)37(38,39)30-14-19-43(17-6-2)20-15-30/h5-6,10-12,25-28,30H,1-2,7-9,13-24H2,3-4H3,(H,40,41,42)
InChIKeyXVMBYAIWFWSNFE-UHFFFAOYSA-N
MW647.86 g/mol
LogP6.32
Rot. Bonds15

About 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one

4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170308166) has the molecular formula C37H51F2N7O and a molecular weight of 647.86 g/mol. Its IUPAC name is 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID170308166
Molecular FormulaC37H51F2N7O
Molecular Weight647.86 g/mol
Exact Mass647.41
IUPAC Name4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=CCCCCn1c(=O)c(N2CCN(C(C)C)CC2)cc2c(NCCc3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)ncnc21
InChIInChI=1S/C37H51F2N7O/c1-5-7-8-9-18-46-35-32(26-33(36(46)47)45-23-21-44(22-24-45)28(3)4)34(41-27-42-35)40-16-13-29-11-10-12-31(25-29)37(38,39)30-14-19-43(17-6-2)20-15-30/h5-6,10-12,25-28,30H,1-2,7-9,13-24H2,3-4H3,(H,40,41,42)
InChIKeyXVMBYAIWFWSNFE-UHFFFAOYSA-N
XLogP6.32
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(1R)-1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-8-hex-5-enyl-2-methylpyrido[2,3-d]pyrimidin-7-one
CID 169313870
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-(4-methylsulfonylpiperazin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309744
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
CID 170936216
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 170308066
4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 170308075
4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308132
4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
CID 170308097
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376117
4-[3-[cyclopropyl(difluoro)methyl]phenyl]butan-2-amine
CID 116992761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 170308166) is 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one is C=CCCCCn1c(=O)c(N2CCN(C(C)C)CC2)cc2c(NCCc3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)ncnc21.
What is the InChIKey of 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XVMBYAIWFWSNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F2N7O/c1-5-7-8-9-18-46-35-32(26-33(36(46)47)45-23-21-44(22-24-45)28(3)4)34(41-27-42-35)40-16-13-29-11-10-12-31(25-29)37(38,39)30-14-19-43(17-6-2)20-15-30/h5-6,10-12,25-28,30H,1-2,7-9,13-24H2,3-4H3,(H,40,41,42).
What are the key properties of 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one?
4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 647.86 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170308166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).