[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol

C25H30F2N4O5S — CID 167258861

IUPAC[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nc(CO)nc3cc(OC)c(N4CCS(=O)(=O)CC4)cc23)c1
InChIInChI=1S/C25H30F2N4O5S/c1-16(17-5-4-6-18(11-17)25(26,27)15-35-2)28-24-19-12-21(31-7-9-37(33,34)10-8-31)22(36-3)13-20(19)29-23(14-32)30-24/h4-6,11-13,16,32H,7-10,14-15H2,1-3H3,(H,28,29,30)/t16-/m1/s1
InChIKeyZTODUDNJCRSLPK-MRXNPFEDSA-N
MW536.60 g/mol
LogP3.28
Rot. Bonds9

About [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol

[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol (PubChem CID 167258861) has the molecular formula C25H30F2N4O5S and a molecular weight of 536.60 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol
PubChem CID167258861
Molecular FormulaC25H30F2N4O5S
Molecular Weight536.60 g/mol
Exact Mass536.19
IUPAC Name[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nc(CO)nc3cc(OC)c(N4CCS(=O)(=O)CC4)cc23)c1
InChIInChI=1S/C25H30F2N4O5S/c1-16(17-5-4-6-18(11-17)25(26,27)15-35-2)28-24-19-12-21(31-7-9-37(33,34)10-8-31)22(36-3)13-20(19)29-23(14-32)30-24/h4-6,11-13,16,32H,7-10,14-15H2,1-3H3,(H,28,29,30)/t16-/m1/s1
InChIKeyZTODUDNJCRSLPK-MRXNPFEDSA-N
XLogP3.28
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol with MolForge

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Related Compounds

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
6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
CID 163257212
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
CID 176726106
7-methoxy-2-methyl-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163808557
6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
CID 174222516
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
(3S)-1-[5-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170111981
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112361
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol?
The IUPAC name of [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol (CID 167258861) is [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol.
What is the SMILES notation for [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol?
The canonical SMILES for [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol is COCC(F)(F)c1cccc([C@@H](C)Nc2nc(CO)nc3cc(OC)c(N4CCS(=O)(=O)CC4)cc23)c1.
What is the InChIKey of [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol?
The InChIKey is ZTODUDNJCRSLPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30F2N4O5S/c1-16(17-5-4-6-18(11-17)25(26,27)15-35-2)28-24-19-12-21(31-7-9-37(33,34)10-8-31)22(36-3)13-20(19)29-23(14-32)30-24/h4-6,11-13,16,32H,7-10,14-15H2,1-3H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol?
[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol has a molecular weight of 536.60 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol is sourced from PubChem (CID 167258861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).