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

C23H23ClN6O2 — CID 66830555

IUPAC3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1
InChIInChI=1S/C23H23ClN6O2/c1-25-22(32)15-6-3-7-16(12-15)27-21-18(24)13-26-23(29-21)28-17-9-10-19-14(11-17)5-4-8-20(31)30(19)2/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,25,32)(H2,26,27,28,29)
InChIKeyLVXQLMJEKSIZDV-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.28
Rot. Bonds5

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

3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830555) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830555
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1
InChIInChI=1S/C23H23ClN6O2/c1-25-22(32)15-6-3-7-16(12-15)27-21-18(24)13-26-23(29-21)28-17-9-10-19-14(11-17)5-4-8-20(31)30(19)2/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,25,32)(H2,26,27,28,29)
InChIKeyLVXQLMJEKSIZDV-UHFFFAOYSA-N
XLogP4.28
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830555) is 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1.
What is the InChIKey of 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is LVXQLMJEKSIZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-25-22(32)15-6-3-7-16(12-15)27-21-18(24)13-26-23(29-21)28-17-9-10-19-14(11-17)5-4-8-20(31)30(19)2/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,25,32)(H2,26,27,28,29).
What are the key properties of 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 450.93 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).