(3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one

C24H26FN9O — CID 158040354

About (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one

(3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one (PubChem CID 158040354) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one
• PubChem CID: 158040354
• Molecular Formula: C24H26FN9O
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.22
• IUPAC Name: (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CC(F)(C(=O)C[C@@H](C)c3ccc(-n4cccn4)nc3)C2)n1
• InChI: InChI=1S/C24H26FN9O/c1-15(18-5-6-22(26-12-18)34-8-4-7-27-34)9-19(35)24(25)13-33(14-24)23-28-16(2)10-20(30-23)29-21-11-17(3)31-32-21/h4-8,10-12,15H,9,13-14H2,1-3H3,(H2,28,29,30,31,32)/t15-/m1/s1
• InChIKey: FIGWOLVKZHTJFQ-OAHLLOKOSA-N
• XLogP: 3.43
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one?

The IUPAC name of (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one (CID 158040354) is (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one.

What is the SMILES notation for (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one?

The canonical SMILES for (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CC(F)(C(=O)C[C@@H](C)c3ccc(-n4cccn4)nc3)C2)n1.

What is the InChIKey of (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one?

The InChIKey is FIGWOLVKZHTJFQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-15(18-5-6-22(26-12-18)34-8-4-7-27-34)9-19(35)24(25)13-33(14-24)23-28-16(2)10-20(30-23)29-21-11-17(3)31-32-21/h4-8,10-12,15H,9,13-14H2,1-3H3,(H2,28,29,30,31,32)/t15-/m1/s1.

What are the key properties of (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one?

(3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one has a molecular weight of 475.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-fluoro-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-3-yl]-3-(6-pyrazol-1-yl-3-pyridinyl)butan-1-one is sourced from PubChem (CID 158040354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).