3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C17H20FN7OS — CID 167193798

IUPAC3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCNc1nc(C)c(-c2nc(NC3CCN(C(=O)CC#N)CC3)ncc2F)s1
InChIInChI=1S/C17H20FN7OS/c1-10-15(27-17(20-2)22-10)14-12(18)9-21-16(24-14)23-11-4-7-25(8-5-11)13(26)3-6-19/h9,11H,3-5,7-8H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyGHVBLQQPAFYJSH-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.41
Rot. Bonds5

About 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 167193798) has the molecular formula C17H20FN7OS and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID167193798
Molecular FormulaC17H20FN7OS
Molecular Weight389.46 g/mol
Exact Mass389.14
IUPAC Name3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCNc1nc(C)c(-c2nc(NC3CCN(C(=O)CC#N)CC3)ncc2F)s1
InChIInChI=1S/C17H20FN7OS/c1-10-15(27-17(20-2)22-10)14-12(18)9-21-16(24-14)23-11-4-7-25(8-5-11)13(26)3-6-19/h9,11H,3-5,7-8H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyGHVBLQQPAFYJSH-UHFFFAOYSA-N
XLogP2.41
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71562046
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
1-[2-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 126559099
1-[4-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]-3-methylbutan-1-one
CID 134700480
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
2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 167193502
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 71562168
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 167193798) is 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CNc1nc(C)c(-c2nc(NC3CCN(C(=O)CC#N)CC3)ncc2F)s1.
What is the InChIKey of 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is GHVBLQQPAFYJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7OS/c1-10-15(27-17(20-2)22-10)14-12(18)9-21-16(24-14)23-11-4-7-25(8-5-11)13(26)3-6-19/h9,11H,3-5,7-8H2,1-2H3,(H,20,22)(H,21,23,24).
What are the key properties of 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 389.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 167193798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).