2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

C30H34FN9O — CID 162395610

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 162395610) has the molecular formula C30H34FN9O and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
• PubChem CID: 162395610
• Molecular Formula: C30H34FN9O
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.29
• IUPAC Name: 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
• SMILES: CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
• InChI: InChI=1S/C30H34FN9O/c1-39-11-13-40(14-12-39)28-18-26(34-27-17-25(37-38-27)22-7-8-22)35-30(36-28)33-24-9-5-20(6-10-24)16-29(41)32-19-21-3-2-4-23(31)15-21/h2-6,9-10,15,17-18,22H,7-8,11-14,16,19H2,1H3,(H,32,41)(H3,33,34,35,36,37,38)
• InChIKey: QNHKROVHVUXIGY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 162395610) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1.

What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The InChIKey is QNHKROVHVUXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O/c1-39-11-13-40(14-12-39)28-18-26(34-27-17-25(37-38-27)22-7-8-22)35-30(36-28)33-24-9-5-20(6-10-24)16-29(41)32-19-21-3-2-4-23(31)15-21/h2-6,9-10,15,17-18,22H,7-8,11-14,16,19H2,1H3,(H,32,41)(H3,33,34,35,36,37,38).

What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 555.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 162395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).