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

C33H44F3N7O4S — CID 170309744

IUPAC7-[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
SMILESCC(Nc1ncnc2c1cc(N1CCN(S(C)(=O)=O)CC1)c(=O)n2CCCCCCC=O)c1cccc(C(F)(F)C2CCNCC2)c1F
InChIInChI=1S/C33H44F3N7O4S/c1-23(25-9-8-10-27(29(25)34)33(35,36)24-11-13-37-14-12-24)40-30-26-21-28(41-16-18-42(19-17-41)48(2,46)47)32(45)43(31(26)39-22-38-30)15-6-4-3-5-7-20-44/h8-10,20-24,37H,3-7,11-19H2,1-2H3,(H,38,39,40)
InChIKeyATFDWUJWNQDWJT-UHFFFAOYSA-N
MW691.82 g/mol
LogP4.43
Rot. Bonds14

About 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

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 (PubChem CID 170309744) has the molecular formula C33H44F3N7O4S and a molecular weight of 691.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170309744
Molecular FormulaC33H44F3N7O4S
Molecular Weight691.82 g/mol
Exact Mass691.31
IUPAC Name7-[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
SMILESCC(Nc1ncnc2c1cc(N1CCN(S(C)(=O)=O)CC1)c(=O)n2CCCCCCC=O)c1cccc(C(F)(F)C2CCNCC2)c1F
InChIInChI=1S/C33H44F3N7O4S/c1-23(25-9-8-10-27(29(25)34)33(35,36)24-11-13-37-14-12-24)40-30-26-21-28(41-16-18-42(19-17-41)48(2,46)47)32(45)43(31(26)39-22-38-30)15-6-4-3-5-7-20-44/h8-10,20-24,37H,3-7,11-19H2,1-2H3,(H,38,39,40)
InChIKeyATFDWUJWNQDWJT-UHFFFAOYSA-N
XLogP4.43
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.82
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal
CID 169254655
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
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
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
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827295
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918097
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169254539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ncnc2c1cc(N1CCN(S(C)(=O)=O)CC1)c(=O)n2CCCCCCC=O)c1cccc(C(F)(F)C2CCNCC2)c1F.
What is the InChIKey of 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?
The InChIKey is ATFDWUJWNQDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O4S/c1-23(25-9-8-10-27(29(25)34)33(35,36)24-11-13-37-14-12-24)40-30-26-21-28(41-16-18-42(19-17-41)48(2,46)47)32(45)43(31(26)39-22-38-30)15-6-4-3-5-7-20-44/h8-10,20-24,37H,3-7,11-19H2,1-2H3,(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 691.82 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170309744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).