4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H25F4N7 — CID 140943382

About 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943382) has the molecular formula C19H25F4N7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 140943382
• Molecular Formula: C19H25F4N7
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.21
• IUPAC Name: 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2cnn(C3CC(N4CC[C@H](F)C4)C3)c2C)ncc1C(F)(F)F
• InChI: InChI=1S/C19H25F4N7/c1-3-24-17-15(19(21,22)23)8-25-18(28-17)27-16-9-26-30(11(16)2)14-6-13(7-14)29-5-4-12(20)10-29/h8-9,12-14H,3-7,10H2,1-2H3,(H2,24,25,27,28)/t12-,13?,14?/m0/s1
• InChIKey: SZZZKJBTUOVKBO-HSBZDZAISA-N
• XLogP: 3.92
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943382) is 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3CC(N4CC[C@H](F)C4)C3)c2C)ncc1C(F)(F)F.

What is the InChIKey of 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is SZZZKJBTUOVKBO-HSBZDZAISA-N. The full InChI is InChI=1S/C19H25F4N7/c1-3-24-17-15(19(21,22)23)8-25-18(28-17)27-16-9-26-30(11(16)2)14-6-13(7-14)29-5-4-12(20)10-29/h8-9,12-14H,3-7,10H2,1-2H3,(H2,24,25,27,28)/t12-,13?,14?/m0/s1.

What are the key properties of 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 427.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).