9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C24H26ClN7O — CID 68517749

IUPAC9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)C[C@H]1C
InChIInChI=1S/C24H26ClN7O/c1-3-31-6-7-32(14-15(31)2)19-10-18(12-26-13-19)28-24-27-11-16-8-22(33)29-21-9-17(25)4-5-20(21)23(16)30-24/h4-5,9-13,15H,3,6-8,14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1
InChIKeyIDNJINOZHLNDOB-OAHLLOKOSA-N
MW463.97 g/mol
LogP3.96
Rot. Bonds4

About 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68517749) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID68517749
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)C[C@H]1C
InChIInChI=1S/C24H26ClN7O/c1-3-31-6-7-32(14-15(31)2)19-10-18(12-26-13-19)28-24-27-11-16-8-22(33)29-21-9-17(25)4-5-20(21)23(16)30-24/h4-5,9-13,15H,3,6-8,14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1
InChIKeyIDNJINOZHLNDOB-OAHLLOKOSA-N
XLogP3.96
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68517749) is 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)C[C@H]1C.
What is the InChIKey of 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is IDNJINOZHLNDOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-3-31-6-7-32(14-15(31)2)19-10-18(12-26-13-19)28-24-27-11-16-8-22(33)29-21-9-17(25)4-5-20(21)23(16)30-24/h4-5,9-13,15H,3,6-8,14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1.
What are the key properties of 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 463.97 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68517749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).