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

C25H27ClN6O2 — CID 53321284

IUPAC2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C25H27ClN6O2/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/h4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1-2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyHAPYOEZQKCQEPE-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.06
Rot. Bonds7

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

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-propylbenzamide (PubChem CID 53321284) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 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-propylbenzamide.

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-propylbenzamide
PubChem CID53321284
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C25H27ClN6O2/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/h4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1-2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyHAPYOEZQKCQEPE-UHFFFAOYSA-N
XLogP5.06
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-propylbenzamide?
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-propylbenzamide (CID 53321284) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-propylbenzamide.
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-propylbenzamide?
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-propylbenzamide is CCCNC(=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-propylbenzamide?
The InChIKey is HAPYOEZQKCQEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/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/h4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1-2H3,(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-propylbenzamide?
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-propylbenzamide has a molecular weight of 478.98 g/mol, XLogP of 5.06, 7 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-propylbenzamide is sourced from PubChem (CID 53321284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).