2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine

C25H30N6 — CID 142511386

IUPAC2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine
SMILES[H]/N=c1\cc(-c2cc(C)c3c(c2)=CCCC(C)N=3)nc2ccc(N3CCN(C)CC3)cn12
InChIInChI=1S/C25H30N6/c1-17-13-20(14-19-6-4-5-18(2)27-25(17)19)22-15-23(26)31-16-21(7-8-24(31)28-22)30-11-9-29(3)10-12-30/h6-8,13-16,18,26H,4-5,9-12H2,1-3H3/b26-23+
InChIKeyPAZFVQQDFDMSNU-WNAAXNPUSA-N
MW414.56 g/mol
LogP2.12
Rot. Bonds2

About 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine

2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine (PubChem CID 142511386) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine.

Molecular Properties

Compound Name2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine
PubChem CID142511386
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine
SMILES[H]/N=c1\cc(-c2cc(C)c3c(c2)=CCCC(C)N=3)nc2ccc(N3CCN(C)CC3)cn12
InChIInChI=1S/C25H30N6/c1-17-13-20(14-19-6-4-5-18(2)27-25(17)19)22-15-23(26)31-16-21(7-8-24(31)28-22)30-11-9-29(3)10-12-30/h6-8,13-16,18,26H,4-5,9-12H2,1-3H3/b26-23+
InChIKeyPAZFVQQDFDMSNU-WNAAXNPUSA-N
XLogP2.12
TPSA59.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(4E)-7-[(3R)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-4-propylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511318
1-N-methyl-1-N-[7-(4-piperidin-1-ylcyclohepta-1,3-dien-1-yl)-2,3-dihydropyrido[3,4-b]pyrazin-5-yl]butane-1,3-diamine
CID 132039074
(E)-1-[4-cyclopropylidene-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 170020149
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142510974
2-[4-cyclobutylidene-2-[(4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine
CID 142510994
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511028
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511415
(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine
CID 142511433

Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine?
The IUPAC name of 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine (CID 142511386) is 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine.
What is the SMILES notation for 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine?
The canonical SMILES for 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine is [H]/N=c1\cc(-c2cc(C)c3c(c2)=CCCC(C)N=3)nc2ccc(N3CCN(C)CC3)cn12.
What is the InChIKey of 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine?
The InChIKey is PAZFVQQDFDMSNU-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H30N6/c1-17-13-20(14-19-6-4-5-18(2)27-25(17)19)22-15-23(26)31-16-21(7-8-24(31)28-22)30-11-9-29(3)10-12-30/h6-8,13-16,18,26H,4-5,9-12H2,1-3H3/b26-23+.
What are the key properties of 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine?
2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine has a molecular weight of 414.56 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dimethyl-3,4-dihydro-2H-1-benzazepin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-imine is sourced from PubChem (CID 142511386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).