2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C23H21ClFN7O3 — CID 25155654

IUPAC2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(C(C)=O)C3)ncc1Cl
InChIInChI=1S/C23H21ClFN7O3/c1-12(33)32-10-13-6-7-14(8-18(13)29-19(34)11-32)28-23-27-9-16(24)21(31-23)30-20-15(22(35)26-2)4-3-5-17(20)25/h3-9H,10-11H2,1-2H3,(H,26,35)(H,29,34)(H2,27,28,30,31)
InChIKeyBDZPMOGNMLHMOR-UHFFFAOYSA-N
MW497.92 g/mol
LogP3.42
Rot. Bonds5

About 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 25155654) has the molecular formula C23H21ClFN7O3 and a molecular weight of 497.92 g/mol. Its IUPAC name is 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID25155654
Molecular FormulaC23H21ClFN7O3
Molecular Weight497.92 g/mol
Exact Mass497.14
IUPAC Name2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(C(C)=O)C3)ncc1Cl
InChIInChI=1S/C23H21ClFN7O3/c1-12(33)32-10-13-6-7-14(8-18(13)29-19(34)11-32)28-23-27-9-16(24)21(31-23)30-20-15(22(35)26-2)4-3-5-17(20)25/h3-9H,10-11H2,1-2H3,(H,26,35)(H,29,34)(H2,27,28,30,31)
InChIKeyBDZPMOGNMLHMOR-UHFFFAOYSA-N
XLogP3.42
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 25155654) is 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(C(C)=O)C3)ncc1Cl.
What is the InChIKey of 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is BDZPMOGNMLHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O3/c1-12(33)32-10-13-6-7-14(8-18(13)29-19(34)11-32)28-23-27-9-16(24)21(31-23)30-20-15(22(35)26-2)4-3-5-17(20)25/h3-9H,10-11H2,1-2H3,(H,26,35)(H,29,34)(H2,27,28,30,31).
What are the key properties of 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 497.92 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 25155654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).