4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H20F3N9 — CID 166596066

IUPAC4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn([C@H]3CCC(n4ccnn4)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-10-14(24-16-22-8-13(17(18,19)20)15(21-2)25-16)9-29(26-10)12-4-3-11(7-12)28-6-5-23-27-28/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,21,22,24,25)/t11?,12-/m0/s1
InChIKeyXVUNWBLKDXQZKH-KIYNQFGBSA-N
MW407.40 g/mol
LogP3.34
Rot. Bonds5

About 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 166596066) has the molecular formula C17H20F3N9 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID166596066
Molecular FormulaC17H20F3N9
Molecular Weight407.40 g/mol
Exact Mass407.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn([C@H]3CCC(n4ccnn4)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-10-14(24-16-22-8-13(17(18,19)20)15(21-2)25-16)9-29(26-10)12-4-3-11(7-12)28-6-5-23-27-28/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,21,22,24,25)/t11?,12-/m0/s1
InChIKeyXVUNWBLKDXQZKH-KIYNQFGBSA-N
XLogP3.34
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 166596066) is 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn([C@H]3CCC(n4ccnn4)C3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is XVUNWBLKDXQZKH-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H20F3N9/c1-10-14(24-16-22-8-13(17(18,19)20)15(21-2)25-16)9-29(26-10)12-4-3-11(7-12)28-6-5-23-27-28/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,21,22,24,25)/t11?,12-/m0/s1.
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 407.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-[(1S)-3-(triazol-1-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166596066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).