4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine

C13H17F2N7 — CID 146487020

About 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine

4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 146487020) has the molecular formula C13H17F2N7 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
• PubChem CID: 146487020
• Molecular Formula: C13H17F2N7
• Molecular Weight: 309.32 g/mol
• Exact Mass: 309.15
• IUPAC Name: 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
• SMILES: CNC1CCN(c2cc(-c3cc(C(F)F)[nH]n3)nc(N)n2)C1
• InChI: InChI=1S/C13H17F2N7/c1-17-7-2-3-22(6-7)11-5-8(18-13(16)19-11)9-4-10(12(14)15)21-20-9/h4-5,7,12,17H,2-3,6H2,1H3,(H,20,21)(H2,16,18,19)
• InChIKey: BOXTZWXCBSHNLB-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.32
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?

The IUPAC name of 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine (CID 146487020) is 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine is CNC1CCN(c2cc(-c3cc(C(F)F)[nH]n3)nc(N)n2)C1.

What is the InChIKey of 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?

The InChIKey is BOXTZWXCBSHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N7/c1-17-7-2-3-22(6-7)11-5-8(18-13(16)19-11)9-4-10(12(14)15)21-20-9/h4-5,7,12,17H,2-3,6H2,1H3,(H,20,21)(H2,16,18,19).

What are the key properties of 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?

4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 309.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 146487020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).