2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone

C38H42N8O4S — CID 158027369

About 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone

2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone (PubChem CID 158027369) has the molecular formula C38H42N8O4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
• PubChem CID: 158027369
• Molecular Formula: C38H42N8O4S
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.30
• IUPAC Name: 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
• SMILES: CN1CCN(S(=O)(=O)c2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)CC6CC6)ccn5)cc4)nc3NC3CCC(O)CC3)nc2)CC1
• InChI: InChI=1S/C38H42N8O4S/c1-45-18-20-46(21-19-45)51(49,50)33-14-15-35(40-24-33)34-25-41-38(44-37(34)42-29-10-12-32(47)13-11-29)43-30-7-4-26(5-8-30)6-9-31-23-28(16-17-39-31)36(48)22-27-2-3-27/h4-5,7-8,14-17,23-25,27,29,32,47H,2-3,10-13,18-22H2,1H3,(H2,41,42,43,44)
• InChIKey: FGTLFVCUUNMNPS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone (CID 158027369) is 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)CC6CC6)ccn5)cc4)nc3NC3CCC(O)CC3)nc2)CC1.

What is the InChIKey of 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

The InChIKey is FGTLFVCUUNMNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O4S/c1-45-18-20-46(21-19-45)51(49,50)33-14-15-35(40-24-33)34-25-41-38(44-37(34)42-29-10-12-32(47)13-11-29)43-30-7-4-26(5-8-30)6-9-31-23-28(16-17-39-31)36(48)22-27-2-3-27/h4-5,7-8,14-17,23-25,27,29,32,47H,2-3,10-13,18-22H2,1H3,(H2,41,42,43,44).

What are the key properties of 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone?

2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone has a molecular weight of 706.87 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone is sourced from PubChem (CID 158027369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).