2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

C32H38FN9O3S — CID 167426449

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426449) has the molecular formula C32H38FN9O3S and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
• PubChem CID: 167426449
• Molecular Formula: C32H38FN9O3S
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.28
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
• SMILES: CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)CC3)nc2)CC1
• InChI: InChI=1S/C32H38FN9O3S/c1-41-14-11-24(12-15-41)45-25-6-9-28(35-18-25)27-19-36-31(16-29(27)38-23-4-2-22(33)3-5-23)39-30-10-13-34-32(40-30)21-17-37-42(20-21)46(43,44)26-7-8-26/h6,9-10,13,16-20,22-24,26H,2-5,7-8,11-12,14-15H2,1H3,(H2,34,36,38,39,40)
• InChIKey: ACAKWUBHKMULSA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 140.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426449) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)CC3)nc2)CC1.

What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?

The InChIKey is ACAKWUBHKMULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3S/c1-41-14-11-24(12-15-41)45-25-6-9-28(35-18-25)27-19-36-31(16-29(27)38-23-4-2-22(33)3-5-23)39-30-10-13-34-32(40-30)21-17-37-42(20-21)46(43,44)26-7-8-26/h6,9-10,13,16-20,22-24,26H,2-5,7-8,11-12,14-15H2,1H3,(H2,34,36,38,39,40).

What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 647.78 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).