2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine

C27H30N10O2S — CID 167427195

About 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 167427195) has the molecular formula C27H30N10O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 167427195
• Molecular Formula: C27H30N10O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine
• SMILES: CNC1CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C)c2)CC1
• InChI: InChI=1S/C27H30N10O2S/c1-28-22-8-11-36(12-9-22)24-13-26(30-15-20(24)4-3-19-14-31-35(2)17-19)33-25-7-10-29-27(34-25)21-16-32-37(18-21)40(38,39)23-5-6-23/h7,10,13-18,22-23,28H,5-6,8-9,11-12H2,1-2H3,(H,29,30,33,34)
• InChIKey: JVHHMUQELWZIGK-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 135.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine (CID 167427195) is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine is CNC1CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C)c2)CC1.

What is the InChIKey of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is JVHHMUQELWZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2S/c1-28-22-8-11-36(12-9-22)24-13-26(30-15-20(24)4-3-19-14-31-35(2)17-19)33-25-7-10-29-27(34-25)21-16-32-37(18-21)40(38,39)23-5-6-23/h7,10,13-18,22-23,28H,5-6,8-9,11-12H2,1-2H3,(H,29,30,33,34).

What are the key properties of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine?

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 558.67 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-[4-(methylamino)piperidin-1-yl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 167427195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).