2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C21H22N10 — CID 166035714

About 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035714) has the molecular formula C21H22N10 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 166035714
• Molecular Formula: C21H22N10
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4cnn(CC5CNC5)c4)n3)n2)n1
• InChI: InChI=1S/C21H22N10/c1-14-3-2-4-17(26-14)20-23-7-5-18(29-20)28-19-6-8-24-21(30-19)27-16-11-25-31(13-16)12-15-9-22-10-15/h2-8,11,13,15,22H,9-10,12H2,1H3,(H2,23,24,27,28,29,30)
• InChIKey: KXOAWDLHXFZSNX-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035714) is 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cnn(CC5CNC5)c4)n3)n2)n1.

What is the InChIKey of 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is KXOAWDLHXFZSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10/c1-14-3-2-4-17(26-14)20-23-7-5-18(29-20)28-19-6-8-24-21(30-19)27-16-11-25-31(13-16)12-15-9-22-10-15/h2-8,11,13,15,22H,9-10,12H2,1H3,(H2,23,24,27,28,29,30).

What are the key properties of 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 414.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).