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

C36H47F2N5O3S — CID 169313870

IUPAC4-[[(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
SMILESC=CCCCCn1c(=O)c(C2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)nc(C)nc21
InChIInChI=1S/C36H47F2N5O3S/c1-5-7-8-9-18-43-34-32(24-31(35(43)44)27-15-21-47(45,46)22-16-27)33(40-26(4)41-34)39-25(3)28-11-10-12-30(23-28)36(37,38)29-13-19-42(17-6-2)20-14-29/h5-6,10-12,23-25,27,29H,1-2,7-9,13-22H2,3-4H3,(H,39,40,41)/t25-/m1/s1
InChIKeyIDWOXBSUVBKLAU-RUZDIDTESA-N
MW667.87 g/mol
LogP6.91
Rot. Bonds13

About 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

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 (PubChem CID 169313870) has the molecular formula C36H47F2N5O3S and a molecular weight of 667.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID169313870
Molecular FormulaC36H47F2N5O3S
Molecular Weight667.87 g/mol
Exact Mass667.34
IUPAC Name4-[[(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
SMILESC=CCCCCn1c(=O)c(C2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)nc(C)nc21
InChIInChI=1S/C36H47F2N5O3S/c1-5-7-8-9-18-43-34-32(24-31(35(43)44)27-15-21-47(45,46)22-16-27)33(40-26(4)41-34)39-25(3)28-11-10-12-30(23-28)36(37,38)29-13-19-42(17-6-2)20-14-29/h5-6,10-12,23-25,27,29H,1-2,7-9,13-22H2,3-4H3,(H,39,40,41)/t25-/m1/s1
InChIKeyIDWOXBSUVBKLAU-RUZDIDTESA-N
XLogP6.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 56.91
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'}

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Related Compounds

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
2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
CID 174192452
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
2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethanol
CID 164918150
tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313834
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
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-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol
CID 164917238
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 164872852
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
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCCn1c(=O)c(C2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(CC=C)CC4)c3)nc(C)nc21.
What is the InChIKey of 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?
The InChIKey is IDWOXBSUVBKLAU-RUZDIDTESA-N. The full InChI is InChI=1S/C36H47F2N5O3S/c1-5-7-8-9-18-43-34-32(24-31(35(43)44)27-15-21-47(45,46)22-16-27)33(40-26(4)41-34)39-25(3)28-11-10-12-30(23-28)36(37,38)29-13-19-42(17-6-2)20-14-29/h5-6,10-12,23-25,27,29H,1-2,7-9,13-22H2,3-4H3,(H,39,40,41)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 667.87 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169313870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).