2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C15H18ClF4N7 — CID 69281622

IUPAC2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C)CC3F)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H18ClF4N7/c1-21-13-8(15(18,19)20)5-22-14(25-13)24-10-6-23-27(12(10)16)11-3-4-26(2)7-9(11)17/h5-6,9,11H,3-4,7H2,1-2H3,(H2,21,22,24,25)
InChIKeyVTKNOHUCAVQNQC-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.35
Rot. Bonds4

About 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281622) has the molecular formula C15H18ClF4N7 and a molecular weight of 407.80 g/mol. Its IUPAC name is 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281622
Molecular FormulaC15H18ClF4N7
Molecular Weight407.80 g/mol
Exact Mass407.12
IUPAC Name2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C)CC3F)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H18ClF4N7/c1-21-13-8(15(18,19)20)5-22-14(25-13)24-10-6-23-27(12(10)16)11-3-4-26(2)7-9(11)17/h5-6,9,11H,3-4,7H2,1-2H3,(H2,21,22,24,25)
InChIKeyVTKNOHUCAVQNQC-UHFFFAOYSA-N
XLogP3.35
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281622) is 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3CCN(C)CC3F)c2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VTKNOHUCAVQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF4N7/c1-21-13-8(15(18,19)20)5-22-14(25-13)24-10-6-23-27(12(10)16)11-3-4-26(2)7-9(11)17/h5-6,9,11H,3-4,7H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 407.80 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).