3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide

C29H29FN6O — CID 135331627

IUPAC3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN6O/c1-20-6-7-22(28(37)32-24-4-3-5-25(19-24)36-16-14-35(2)15-17-36)18-27(20)34-29-31-13-12-26(33-29)21-8-10-23(30)11-9-21/h3-13,18-19H,14-17H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyPTVPYBZKLVYENB-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.34
Rot. Bonds6

About 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide

3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 135331627) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID135331627
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN6O/c1-20-6-7-22(28(37)32-24-4-3-5-25(19-24)36-16-14-35(2)15-17-36)18-27(20)34-29-31-13-12-26(33-29)21-8-10-23(30)11-9-21/h3-13,18-19H,14-17H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyPTVPYBZKLVYENB-UHFFFAOYSA-N
XLogP5.34
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 135331627) is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is PTVPYBZKLVYENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-20-6-7-22(28(37)32-24-4-3-5-25(19-24)36-16-14-35(2)15-17-36)18-27(20)34-29-31-13-12-26(33-29)21-8-10-23(30)11-9-21/h3-13,18-19H,14-17H2,1-2H3,(H,32,37)(H,31,33,34).
What are the key properties of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide?
3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 496.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 135331627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).