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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
InChIInChI=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)
InChIKeyQNHKROVHVUXIGY-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.31
Rot. Bonds10

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 Name2-[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 CID162395610
Molecular FormulaC30H34FN9O
Molecular Weight555.66 g/mol
Exact Mass555.29
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
InChIInChI=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)
InChIKeyQNHKROVHVUXIGY-UHFFFAOYSA-N
XLogP4.31
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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