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

C17H20F3N9 — CID 140943577

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

4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943577) has the molecular formula C17H20F3N9 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 140943577
• Molecular Formula: C17H20F3N9
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.18
• IUPAC Name: 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2cnn([C@@H]3CC[C@@H](n4nccn4)C3)c2C)ncc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N9/c1-10-14(26-16-22-8-13(17(18,19)20)15(21-2)27-16)9-25-28(10)11-3-4-12(7-11)29-23-5-6-24-29/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,21,22,26,27)/t11-,12-/m1/s1
• InChIKey: VORWYFPZYWADAV-VXGBXAGGSA-N
• XLogP: 3.34
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943577) is 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CC[C@@H](n4nccn4)C3)c2C)ncc1C(F)(F)F.

What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is VORWYFPZYWADAV-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20F3N9/c1-10-14(26-16-22-8-13(17(18,19)20)15(21-2)27-16)9-25-28(10)11-3-4-12(7-11)29-23-5-6-24-29/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,21,22,26,27)/t11-,12-/m1/s1.

What are the key properties of 4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-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-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).