5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

C28H23FN6O3 — CID 71556835

IUPAC5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(F)c4)ccc3C)cn2)c1
InChIInChI=1S/C28H23FN6O3/c1-3-25(36)32-20-8-5-9-21(13-20)35-28-30-15-23(16-31-28)34-27(38)24-14-22(11-10-17(24)2)33-26(37)18-6-4-7-19(29)12-18/h3-16H,1H2,2H3,(H,32,36)(H,33,37)(H,34,38)(H,30,31,35)
InChIKeyMVMAOISKMJGUEX-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.30
Rot. Bonds8

About 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (PubChem CID 71556835) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
PubChem CID71556835
Molecular FormulaC28H23FN6O3
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Name5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(F)c4)ccc3C)cn2)c1
InChIInChI=1S/C28H23FN6O3/c1-3-25(36)32-20-8-5-9-21(13-20)35-28-30-15-23(16-31-28)34-27(38)24-14-22(11-10-17(24)2)33-26(37)18-6-4-7-19(29)12-18/h3-16H,1H2,2H3,(H,32,36)(H,33,37)(H,34,38)(H,30,31,35)
InChIKeyMVMAOISKMJGUEX-UHFFFAOYSA-N
XLogP5.30
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (CID 71556835) is 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(F)c4)ccc3C)cn2)c1.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is MVMAOISKMJGUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-3-25(36)32-20-8-5-9-21(13-20)35-28-30-15-23(16-31-28)34-27(38)24-14-22(11-10-17(24)2)33-26(37)18-6-4-7-19(29)12-18/h3-16H,1H2,2H3,(H,32,36)(H,33,37)(H,34,38)(H,30,31,35).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 510.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71556835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).