2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H16ClN5O — CID 59851451

IUPAC2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESNCC#Cc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C21H16ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,9-10,23H2,(H,26,28)(H,24,25,27)
InChIKeyKKYCJXBFJUVDFU-UHFFFAOYSA-N
MW389.85 g/mol
LogP3.35
Rot. Bonds2

About 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851451) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851451
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESNCC#Cc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C21H16ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,9-10,23H2,(H,26,28)(H,24,25,27)
InChIKeyKKYCJXBFJUVDFU-UHFFFAOYSA-N
XLogP3.35
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851451) is 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is NCC#Cc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is KKYCJXBFJUVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,9-10,23H2,(H,26,28)(H,24,25,27).
What are the key properties of 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 389.85 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).