2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

C16H12F6N6 — CID 118155241

IUPAC2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cc(F)c(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2F)c(F)c1
InChIInChI=1S/C16H12F6N6/c17-8-1-11(18)10(12(19)2-8)4-23-15-13(20)5-24-16(27-15)26-9-3-25-28(6-9)7-14(21)22/h1-3,5-6,14H,4,7H2,(H2,23,24,26,27)
InChIKeyUFPZXNYBIJREFX-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.85
Rot. Bonds7

About 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 118155241) has the molecular formula C16H12F6N6 and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID118155241
Molecular FormulaC16H12F6N6
Molecular Weight402.30 g/mol
Exact Mass402.10
IUPAC Name2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cc(F)c(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2F)c(F)c1
InChIInChI=1S/C16H12F6N6/c17-8-1-11(18)10(12(19)2-8)4-23-15-13(20)5-24-16(27-15)26-9-3-25-28(6-9)7-14(21)22/h1-3,5-6,14H,4,7H2,(H2,23,24,26,27)
InChIKeyUFPZXNYBIJREFX-UHFFFAOYSA-N
XLogP3.85
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-fluoro-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 90023830
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 118130469
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-methylpyrimidin-2-amine
CID 133304650
5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 141388727
4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130385
2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 90024337
5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 90023730
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (CID 118155241) is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1cc(F)c(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2F)c(F)c1.
What is the InChIKey of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is UFPZXNYBIJREFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N6/c17-8-1-11(18)10(12(19)2-8)4-23-15-13(20)5-24-16(27-15)26-9-3-25-28(6-9)7-14(21)22/h1-3,5-6,14H,4,7H2,(H2,23,24,26,27).
What are the key properties of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 402.30 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118155241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).