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

C28H32FN9O — CID 166631131

IUPACN-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C28H32FN9O/c1-19-14-25(36-35-19)32-24-17-26(38-12-10-37(2)11-13-38)34-28(33-24)31-23-8-6-20(7-9-23)16-27(39)30-18-21-4-3-5-22(29)15-21/h3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,30,39)(H3,31,32,33,34,35,36)
InChIKeyYYZSRVLQHXAWQE-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.75
Rot. Bonds9

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

N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166631131) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166631131
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C28H32FN9O/c1-19-14-25(36-35-19)32-24-17-26(38-12-10-37(2)11-13-38)34-28(33-24)31-23-8-6-20(7-9-23)16-27(39)30-18-21-4-3-5-22(29)15-21/h3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,30,39)(H3,31,32,33,34,35,36)
InChIKeyYYZSRVLQHXAWQE-UHFFFAOYSA-N
XLogP3.75
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166631131) is N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)n[nH]1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is YYZSRVLQHXAWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-19-14-25(36-35-19)32-24-17-26(38-12-10-37(2)11-13-38)34-28(33-24)31-23-8-6-20(7-9-23)16-27(39)30-18-21-4-3-5-22(29)15-21/h3-9,14-15,17H,10-13,16,18H2,1-2H3,(H,30,39)(H3,31,32,33,34,35,36).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 529.62 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166631131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).