2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

C25H20F6N6O2S — CID 23537120

IUPAC2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCCCN1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C25H20F6N6O2S/c26-24(27,28)15-5-7-16(8-6-15)33-22-17-9-10-19(21-18(25(29,30)31)4-3-11-32-21)34-23(17)36-20(35-22)14-37-12-1-2-13-40(37,38)39/h3-11H,1-2,12-14H2,(H,33,34,35,36)
InChIKeyPBHNLTYLHPIARU-UHFFFAOYSA-N
MW582.53 g/mol
LogP5.79
Rot. Bonds5

About 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 23537120) has the molecular formula C25H20F6N6O2S and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID23537120
Molecular FormulaC25H20F6N6O2S
Molecular Weight582.53 g/mol
Exact Mass582.13
IUPAC Name2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCCCN1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C25H20F6N6O2S/c26-24(27,28)15-5-7-16(8-6-15)33-22-17-9-10-19(21-18(25(29,30)31)4-3-11-32-21)34-23(17)36-20(35-22)14-37-12-1-2-13-40(37,38)39/h3-11H,1-2,12-14H2,(H,33,34,35,36)
InChIKeyPBHNLTYLHPIARU-UHFFFAOYSA-N
XLogP5.79
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
(4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyridin-2-yl)-pyrido[3,2-d]pyrimidin-4-yl]amine
CID 10151288
3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778
N-(7-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}heptyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644779
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
(4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyridin-2-yl)-pyrido[2,3-d]pyrimidin-4-yl]amine
CID 46202912

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (CID 23537120) is 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is O=S1(=O)CCCCN1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1.
What is the InChIKey of 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is PBHNLTYLHPIARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O2S/c26-24(27,28)15-5-7-16(8-6-15)33-22-17-9-10-19(21-18(25(29,30)31)4-3-11-32-21)34-23(17)36-20(35-22)14-37-12-1-2-13-40(37,38)39/h3-11H,1-2,12-14H2,(H,33,34,35,36).
What are the key properties of 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?
2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 582.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 23537120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).