4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C17H20F3N5O2S2 — CID 172787334

IUPAC4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CC4)nc3C(F)F)n2)CC1
InChIInChI=1S/C17H20F3N5O2S2/c1-29(26,27)25-6-4-10(5-7-25)22-17-21-8-11(18)12(24-17)14-13(15(19)20)23-16(28-14)9-2-3-9/h8-10,15H,2-7H2,1H3,(H,21,22,24)
InChIKeyPBTHNRJEWLPFPO-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 172787334) has the molecular formula C17H20F3N5O2S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID172787334
Molecular FormulaC17H20F3N5O2S2
Molecular Weight447.51 g/mol
Exact Mass447.10
IUPAC Name4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CC4)nc3C(F)F)n2)CC1
InChIInChI=1S/C17H20F3N5O2S2/c1-29(26,27)25-6-4-10(5-7-25)22-17-21-8-11(18)12(24-17)14-13(15(19)20)23-16(28-14)9-2-3-9/h8-10,15H,2-7H2,1H3,(H,21,22,24)
InChIKeyPBTHNRJEWLPFPO-UHFFFAOYSA-N
XLogP3.39
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
CID 167193514
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172798088
5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193627
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 169025886
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 172787334) is 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CC4)nc3C(F)F)n2)CC1.
What is the InChIKey of 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is PBTHNRJEWLPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S2/c1-29(26,27)25-6-4-10(5-7-25)22-17-21-8-11(18)12(24-17)14-13(15(19)20)23-16(28-14)9-2-3-9/h8-10,15H,2-7H2,1H3,(H,21,22,24).
What are the key properties of 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 447.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 172787334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).