N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine

C19H16F2N6OS — CID 170406425

IUPACN-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3csc(-c4ccccc4)n3)n2)c(OCC(F)F)n1
InChIInChI=1S/C19H16F2N6OS/c1-27-9-14(17(26-27)28-10-16(20)21)25-19-22-8-7-13(24-19)15-11-29-18(23-15)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,22,24,25)
InChIKeyAPOBNBJIAOZXBV-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.39
Rot. Bonds7

About N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine

N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine (PubChem CID 170406425) has the molecular formula C19H16F2N6OS and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
PubChem CID170406425
Molecular FormulaC19H16F2N6OS
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC NameN-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3csc(-c4ccccc4)n3)n2)c(OCC(F)F)n1
InChIInChI=1S/C19H16F2N6OS/c1-27-9-14(17(26-27)28-10-16(20)21)25-19-22-8-7-13(24-19)15-11-29-18(23-15)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,22,24,25)
InChIKeyAPOBNBJIAOZXBV-UHFFFAOYSA-N
XLogP4.39
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573763
N-[1-(2-fluoroethyl)imidazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine;3-hydroxy-1-methylpyrrolidin-2-one
CID 170573872
(3R)-3-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177281704
N-(oxan-4-yl)-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 170574382
N-(3-methoxy-1-methylpyrazol-5-yl)-4-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 170573890
N-cyclobutyl-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine;3-hydroxy-1-methylpyrrolidin-2-one
CID 170573794
(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170406047
3-hydroxy-1-methylpyrrolidin-2-one;5-methyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170573881
3-hydroxy-1-methylpyrrolidin-2-one;2-methyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]butan-2-ol
CID 170574457
1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
CID 170573993
4-(4-bromo-1,3-thiazol-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 170326720
2-N-(4-phenylpyrimidin-2-yl)benzene-1,2-diamine
CID 69180348

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine (CID 170406425) is N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(-c3csc(-c4ccccc4)n3)n2)c(OCC(F)F)n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The InChIKey is APOBNBJIAOZXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS/c1-27-9-14(17(26-27)28-10-16(20)21)25-19-22-8-7-13(24-19)15-11-29-18(23-15)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,22,24,25).
What are the key properties of N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine has a molecular weight of 414.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 170406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).