9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C23H25ClN6O — CID 68518591

IUPAC9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2
InChIInChI=1S/C23H25ClN6O/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyBEHBDVBQIZJZLZ-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.23
Rot. Bonds6

About 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68518591) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID68518591
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2
InChIInChI=1S/C23H25ClN6O/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyBEHBDVBQIZJZLZ-UHFFFAOYSA-N
XLogP4.23
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68518591) is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2.
What is the InChIKey of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is BEHBDVBQIZJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29).
What are the key properties of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 436.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68518591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).