6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H21F6N7 — CID 131984468

IUPAC6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1nc(Nc2cnn(C3CCN(CC(F)(F)F)CC3)c2C)nc(N)c1C(F)(F)F
InChIInChI=1S/C17H21F6N7/c1-9-13(17(21,22)23)14(24)28-15(26-9)27-12-7-25-30(10(12)2)11-3-5-29(6-4-11)8-16(18,19)20/h7,11H,3-6,8H2,1-2H3,(H3,24,26,27,28)
InChIKeyHWFZRDRLIVOQSM-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.83
Rot. Bonds4

About 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 131984468) has the molecular formula C17H21F6N7 and a molecular weight of 437.39 g/mol. Its IUPAC name is 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID131984468
Molecular FormulaC17H21F6N7
Molecular Weight437.39 g/mol
Exact Mass437.18
IUPAC Name6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1nc(Nc2cnn(C3CCN(CC(F)(F)F)CC3)c2C)nc(N)c1C(F)(F)F
InChIInChI=1S/C17H21F6N7/c1-9-13(17(21,22)23)14(24)28-15(26-9)27-12-7-25-30(10(12)2)11-3-5-29(6-4-11)8-16(18,19)20/h7,11H,3-6,8H2,1-2H3,(H3,24,26,27,28)
InChIKeyHWFZRDRLIVOQSM-UHFFFAOYSA-N
XLogP3.83
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 131984468) is 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1nc(Nc2cnn(C3CCN(CC(F)(F)F)CC3)c2C)nc(N)c1C(F)(F)F.
What is the InChIKey of 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HWFZRDRLIVOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N7/c1-9-13(17(21,22)23)14(24)28-15(26-9)27-12-7-25-30(10(12)2)11-3-5-29(6-4-11)8-16(18,19)20/h7,11H,3-6,8H2,1-2H3,(H3,24,26,27,28).
What are the key properties of 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 437.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 131984468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).