5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide

C31H33N7O3 — CID 24823589

IUPAC5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIInChI=1S/C31H33N7O3/c1-21-8-9-23(34-29(39)26-6-4-5-7-28(26)41-3)18-27(21)30(40)35-24-19-32-31(33-20-24)36-22-10-12-25(13-11-22)38-16-14-37(2)15-17-38/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H,35,40)(H,32,33,36)
InChIKeyGYXYRHICZGGSGP-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.79
Rot. Bonds8

About 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide

5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 24823589) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
PubChem CID24823589
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIInChI=1S/C31H33N7O3/c1-21-8-9-23(34-29(39)26-6-4-5-7-28(26)41-3)18-27(21)30(40)35-24-19-32-31(33-20-24)36-22-10-12-25(13-11-22)38-16-14-37(2)15-17-38/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H,35,40)(H,32,33,36)
InChIKeyGYXYRHICZGGSGP-UHFFFAOYSA-N
XLogP4.79
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide (CID 24823589) is 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide is COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1.
What is the InChIKey of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is GYXYRHICZGGSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21-8-9-23(34-29(39)26-6-4-5-7-28(26)41-3)18-27(21)30(40)35-24-19-32-31(33-20-24)36-22-10-12-25(13-11-22)38-16-14-37(2)15-17-38/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H,35,40)(H,32,33,36).
What are the key properties of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?
5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 551.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 24823589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).