[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C36H43N9O3S — CID 167427070

About [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167427070) has the molecular formula C36H43N9O3S and a molecular weight of 681.87 g/mol. Its IUPAC name is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
• PubChem CID: 167427070
• Molecular Formula: C36H43N9O3S
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.32
• IUPAC Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
• SMILES: CN1CCN(Cc2ccc(C#Cc3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3N3CCC(C)(CO)CC3)cc2)CC1
• InChI: InChI=1S/C36H43N9O3S/c1-36(26-46)12-15-44(16-13-36)32-21-34(40-33-11-14-37-35(41-33)30-23-39-45(25-30)49(47,48)31-9-10-31)38-22-29(32)8-7-27-3-5-28(6-4-27)24-43-19-17-42(2)18-20-43/h3-6,11,14,21-23,25,31,46H,9-10,12-13,15-20,24,26H2,1-2H3,(H,37,38,40,41)
• InChIKey: KVPAYYGLQGBSOE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	3.57
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 [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The IUPAC name of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167427070) is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

What is the SMILES notation for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The canonical SMILES for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CN1CCN(Cc2ccc(C#Cc3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3N3CCC(C)(CO)CC3)cc2)CC1.

What is the InChIKey of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The InChIKey is KVPAYYGLQGBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O3S/c1-36(26-46)12-15-44(16-13-36)32-21-34(40-33-11-14-37-35(41-33)30-23-39-45(25-30)49(47,48)31-9-10-31)38-22-29(32)8-7-27-3-5-28(6-4-27)24-43-19-17-42(2)18-20-43/h3-6,11,14,21-23,25,31,46H,9-10,12-13,15-20,24,26H2,1-2H3,(H,37,38,40,41).

What are the key properties of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 681.87 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167427070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).