2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide

C25H23ClN6O2 — CID 53326513

IUPAC2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C25H23ClN6O2/c1-3-13-27-24(34)18-8-4-5-9-20(18)30-23-19(26)15-28-25(31-23)29-17-11-12-21-16(14-17)7-6-10-22(33)32(21)2/h1,4-5,8-9,11-12,14-15H,6-7,10,13H2,2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyAWKVKBJHESFTRA-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.28
Rot. Bonds6

About 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide (PubChem CID 53326513) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide
PubChem CID53326513
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C25H23ClN6O2/c1-3-13-27-24(34)18-8-4-5-9-20(18)30-23-19(26)15-28-25(31-23)29-17-11-12-21-16(14-17)7-6-10-22(33)32(21)2/h1,4-5,8-9,11-12,14-15H,6-7,10,13H2,2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyAWKVKBJHESFTRA-UHFFFAOYSA-N
XLogP4.28
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide (CID 53326513) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide?
The InChIKey is AWKVKBJHESFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-3-13-27-24(34)18-8-4-5-9-20(18)30-23-19(26)15-28-25(31-23)29-17-11-12-21-16(14-17)7-6-10-22(33)32(21)2/h1,4-5,8-9,11-12,14-15H,6-7,10,13H2,2H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide?
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide has a molecular weight of 474.95 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 53326513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).