5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C29H29N7O2 — CID 57340687

IUPAC5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C29H29N7O2/c1-20-8-9-24(32-27(37)7-5-17-36(2)3)18-25(20)28(38)33-22-10-12-23(13-11-22)34-29-31-16-14-26(35-29)21-6-4-15-30-19-21/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+
InChIKeyRSAFQYQXPHLUEC-FNORWQNLSA-N
MW507.60 g/mol
LogP4.90
Rot. Bonds9

About 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 57340687) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID57340687
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C29H29N7O2/c1-20-8-9-24(32-27(37)7-5-17-36(2)3)18-25(20)28(38)33-22-10-12-23(13-11-22)34-29-31-16-14-26(35-29)21-6-4-15-30-19-21/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+
InChIKeyRSAFQYQXPHLUEC-FNORWQNLSA-N
XLogP4.90
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 57340687) is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is RSAFQYQXPHLUEC-FNORWQNLSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-20-8-9-24(32-27(37)7-5-17-36(2)3)18-25(20)28(38)33-22-10-12-23(13-11-22)34-29-31-16-14-26(35-29)21-6-4-15-30-19-21/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+.
What are the key properties of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 507.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 57340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).