4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine

C16H23F3N8 — CID 69281601

IUPAC4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine
SMILESCNc1nc(Nc2cn(C3CCN(CC(F)(F)F)CC3)nc2C)ncc1N
InChIInChI=1S/C16H23F3N8/c1-10-13(23-15-22-7-12(20)14(21-2)24-15)8-27(25-10)11-3-5-26(6-4-11)9-16(17,18)19/h7-8,11H,3-6,9,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyMQAYVGLSHLKXHQ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.55
Rot. Bonds5

About 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine

4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine (PubChem CID 69281601) has the molecular formula C16H23F3N8 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine
PubChem CID69281601
Molecular FormulaC16H23F3N8
Molecular Weight384.41 g/mol
Exact Mass384.20
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine
SMILESCNc1nc(Nc2cn(C3CCN(CC(F)(F)F)CC3)nc2C)ncc1N
InChIInChI=1S/C16H23F3N8/c1-10-13(23-15-22-7-12(20)14(21-2)24-15)8-27(25-10)11-3-5-26(6-4-11)9-16(17,18)19/h7-8,11H,3-6,9,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyMQAYVGLSHLKXHQ-UHFFFAOYSA-N
XLogP2.55
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine (CID 69281601) is 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine is CNc1nc(Nc2cn(C3CCN(CC(F)(F)F)CC3)nc2C)ncc1N.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine?
The InChIKey is MQAYVGLSHLKXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N8/c1-10-13(23-15-22-7-12(20)14(21-2)24-15)8-27(25-10)11-3-5-26(6-4-11)9-16(17,18)19/h7-8,11H,3-6,9,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine?
4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine has a molecular weight of 384.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 69281601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).