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

C24H28F2N4O4S — CID 164918150

IUPAC2-[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
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C24H28F2N4O4S/c1-14(17-5-4-6-18(11-17)24(25,26)13-31)27-21-20-12-19(16-7-9-35(32,33)10-8-16)23(34-3)30-22(20)29-15(2)28-21/h4-6,11-12,14,16,31H,7-10,13H2,1-3H3,(H,27,28,29,30)/t14-/m1/s1
InChIKeyLEXUQUMQSCTCSL-CQSZACIVSA-N
MW506.58 g/mol
LogP3.89
Rot. Bonds7

About 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

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 (PubChem CID 164918150) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164918150
Molecular FormulaC24H28F2N4O4S
Molecular Weight506.58 g/mol
Exact Mass506.18
IUPAC Name2-[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
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C24H28F2N4O4S/c1-14(17-5-4-6-18(11-17)24(25,26)13-31)27-21-20-12-19(16-7-9-35(32,33)10-8-16)23(34-3)30-22(20)29-15(2)28-21/h4-6,11-12,14,16,31H,7-10,13H2,1-3H3,(H,27,28,29,30)/t14-/m1/s1
InChIKeyLEXUQUMQSCTCSL-CQSZACIVSA-N
XLogP3.89
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919119
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175275047
7-methoxy-2-methyl-6-(1-methylpiperidin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918534
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
6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164919055
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175787762
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
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-[[(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
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
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
7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164919180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCS(=O)(=O)CC1.
What is the InChIKey of 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?
The InChIKey is LEXUQUMQSCTCSL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-14(17-5-4-6-18(11-17)24(25,26)13-31)27-21-20-12-19(16-7-9-35(32,33)10-8-16)23(34-3)30-22(20)29-15(2)28-21/h4-6,11-12,14,16,31H,7-10,13H2,1-3H3,(H,27,28,29,30)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164918150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).