2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine

C31H38FN11O2S — CID 167427154

About 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 167427154) has the molecular formula C31H38FN11O2S and a molecular weight of 647.79 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 167427154
• Molecular Formula: C31H38FN11O2S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine
• SMILES: CN(C)CCn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(NCCF)CC2)cn1
• InChI: InChI=1S/C31H38FN11O2S/c1-40(2)15-16-42-21-23(18-36-42)3-4-24-19-35-30(17-28(24)41-13-8-26(9-14-41)33-12-10-32)38-29-7-11-34-31(39-29)25-20-37-43(22-25)46(44,45)27-5-6-27/h7,11,17-22,26-27,33H,5-6,8-10,12-16H2,1-2H3,(H,34,35,38,39)
• InChIKey: PPUUIVJPFSWCPZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 138.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine (CID 167427154) is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine.

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

The canonical SMILES for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine is CN(C)CCn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(NCCF)CC2)cn1.

What is the InChIKey of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is PPUUIVJPFSWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN11O2S/c1-40(2)15-16-42-21-23(18-36-42)3-4-24-19-35-30(17-28(24)41-13-8-26(9-14-41)33-12-10-32)38-29-7-11-34-31(39-29)25-20-37-43(22-25)46(44,45)27-5-6-27/h7,11,17-22,26-27,33H,5-6,8-10,12-16H2,1-2H3,(H,34,35,38,39).

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

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 647.79 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-[4-(2-fluoroethylamino)piperidin-1-yl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 167427154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).