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

C24H24N6O — CID 58476667

IUPAC2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cc(C#CCN(C)C)cnc3C)nc1-2
InChIInChI=1S/C24H24N6O/c1-15-7-8-19-21(10-15)27-22(31)12-18-14-26-24(29-23(18)19)28-20-11-17(13-25-16(20)2)6-5-9-30(3)4/h7-8,10-11,13-14H,9,12H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyQNEDHZJQWRPACF-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.31
Rot. Bonds3

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

2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 58476667) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID58476667
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cc(C#CCN(C)C)cnc3C)nc1-2
InChIInChI=1S/C24H24N6O/c1-15-7-8-19-21(10-15)27-22(31)12-18-14-26-24(29-23(18)19)28-20-11-17(13-25-16(20)2)6-5-9-30(3)4/h7-8,10-11,13-14H,9,12H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyQNEDHZJQWRPACF-UHFFFAOYSA-N
XLogP3.31
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 58476667) is 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cc(C#CCN(C)C)cnc3C)nc1-2.
What is the InChIKey of 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is QNEDHZJQWRPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-7-8-19-21(10-15)27-22(31)12-18-14-26-24(29-23(18)19)28-20-11-17(13-25-16(20)2)6-5-9-30(3)4/h7-8,10-11,13-14H,9,12H2,1-4H3,(H,27,31)(H,26,28,29).
What are the key properties of 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 412.50 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 58476667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).