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

C29H35N9O — CID 166636524

IUPAC2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)N[C@@H](C)c4ccccc4)cc3)n2)n[nH]1
InChIInChI=1S/C29H35N9O/c1-20-17-26(36-35-20)32-25-19-27(38-15-13-37(3)14-16-38)34-29(33-25)31-24-11-9-22(10-12-24)18-28(39)30-21(2)23-7-5-4-6-8-23/h4-12,17,19,21H,13-16,18H2,1-3H3,(H,30,39)(H3,31,32,33,34,35,36)/t21-/m0/s1
InChIKeyHUKBYXMOKZZMBX-NRFANRHFSA-N
MW525.66 g/mol
LogP4.17
Rot. Bonds9

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

2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 166636524) has the molecular formula C29H35N9O and a molecular weight of 525.66 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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]acetamide
PubChem CID166636524
Molecular FormulaC29H35N9O
Molecular Weight525.66 g/mol
Exact Mass525.30
IUPAC Name2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)N[C@@H](C)c4ccccc4)cc3)n2)n[nH]1
InChIInChI=1S/C29H35N9O/c1-20-17-26(36-35-20)32-25-19-27(38-15-13-37(3)14-16-38)34-29(33-25)31-24-11-9-22(10-12-24)18-28(39)30-21(2)23-7-5-4-6-8-23/h4-12,17,19,21H,13-16,18H2,1-3H3,(H,30,39)(H3,31,32,33,34,35,36)/t21-/m0/s1
InChIKeyHUKBYXMOKZZMBX-NRFANRHFSA-N
XLogP4.17
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.17
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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]acetamide (CID 166636524) is 2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]acetamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)N[C@@H](C)c4ccccc4)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-[(1S)-1-phenylethyl]acetamide?
The InChIKey is HUKBYXMOKZZMBX-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35N9O/c1-20-17-26(36-35-20)32-25-19-27(38-15-13-37(3)14-16-38)34-29(33-25)31-24-11-9-22(10-12-24)18-28(39)30-21(2)23-7-5-4-6-8-23/h4-12,17,19,21H,13-16,18H2,1-3H3,(H,30,39)(H3,31,32,33,34,35,36)/t21-/m0/s1.
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-[(1S)-1-phenylethyl]acetamide?
2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 525.66 g/mol, XLogP of 4.17, 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 166636524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).