2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol

C22H24F3N5O3S — CID 176945718

IUPAC2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1N1CCS(=O)CC1
InChIInChI=1S/C22H24F3N5O3S/c1-13-27-19(26-11-14-4-3-5-16(18(14)23)22(24,25)12-31)15-10-17(21(33-2)29-20(15)28-13)30-6-8-34(32)9-7-30/h3-5,10,31H,6-9,11-12H2,1-2H3,(H,26,27,28,29)
InChIKeyWVOFKDQJNCUQNX-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.75
Rot. Bonds7

About 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol

2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol (PubChem CID 176945718) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
PubChem CID176945718
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1N1CCS(=O)CC1
InChIInChI=1S/C22H24F3N5O3S/c1-13-27-19(26-11-14-4-3-5-16(18(14)23)22(24,25)12-31)15-10-17(21(33-2)29-20(15)28-13)30-6-8-34(32)9-7-30/h3-5,10,31H,6-9,11-12H2,1-2H3,(H,26,27,28,29)
InChIKeyWVOFKDQJNCUQNX-UHFFFAOYSA-N
XLogP2.75
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol with MolForge

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Related Compounds

N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 168949065
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 166073266
2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
CID 170146982
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
CID 167185232
4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one
CID 156537339
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918560
1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
CID 175195097
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?
The IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol (CID 176945718) is 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol.
What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?
The canonical SMILES for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol is COc1nc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1N1CCS(=O)CC1.
What is the InChIKey of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?
The InChIKey is WVOFKDQJNCUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-13-27-19(26-11-14-4-3-5-16(18(14)23)22(24,25)12-31)15-10-17(21(33-2)29-20(15)28-13)30-6-8-34(32)9-7-30/h3-5,10,31H,6-9,11-12H2,1-2H3,(H,26,27,28,29).
What are the key properties of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol has a molecular weight of 495.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol is sourced from PubChem (CID 176945718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).