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

C30H37N9O — CID 166634929

IUPAC2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C30H37N9O/c1-20(2)23-7-11-24(12-8-23)31-29(40)18-22-5-9-25(10-6-22)32-30-34-26(33-27-17-21(3)36-37-27)19-28(35-30)39-15-13-38(4)14-16-39/h5-12,17,19-20H,13-16,18H2,1-4H3,(H,31,40)(H3,32,33,34,35,36,37)
InChIKeyXTOAKVOIEPECCO-UHFFFAOYSA-N
MW539.69 g/mol
LogP5.05
Rot. Bonds9

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

2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166634929) has the molecular formula C30H37N9O and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID166634929
Molecular FormulaC30H37N9O
Molecular Weight539.69 g/mol
Exact Mass539.31
IUPAC Name2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C30H37N9O/c1-20(2)23-7-11-24(12-8-23)31-29(40)18-22-5-9-25(10-6-22)32-30-34-26(33-27-17-21(3)36-37-27)19-28(35-30)39-15-13-38(4)14-16-39/h5-12,17,19-20H,13-16,18H2,1-4H3,(H,31,40)(H3,32,33,34,35,36,37)
InChIKeyXTOAKVOIEPECCO-UHFFFAOYSA-N
XLogP5.05
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (CID 166634929) is 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is XTOAKVOIEPECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O/c1-20(2)23-7-11-24(12-8-23)31-29(40)18-22-5-9-25(10-6-22)32-30-34-26(33-27-17-21(3)36-37-27)19-28(35-30)39-15-13-38(4)14-16-39/h5-12,17,19-20H,13-16,18H2,1-4H3,(H,31,40)(H3,32,33,34,35,36,37).
What are the key properties of 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 539.69 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 166634929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).