2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H27N7O2 — CID 130427069

IUPAC2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)Nc1cccc(C)c1C(=O)N2
InChIInChI=1S/C24H27N7O2/c1-15-5-4-6-18-21(15)23(32)27-19-14-25-24(29-22(19)26-18)28-17-8-7-16(13-20(17)33-3)31-11-9-30(2)10-12-31/h4-8,13-14H,9-12H2,1-3H3,(H,27,32)(H2,25,26,28,29)
InChIKeyBGDQSBJVWLAGLC-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.60
Rot. Bonds4

About 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 130427069) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID130427069
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)Nc1cccc(C)c1C(=O)N2
InChIInChI=1S/C24H27N7O2/c1-15-5-4-6-18-21(15)23(32)27-19-14-25-24(29-22(19)26-18)28-17-8-7-16(13-20(17)33-3)31-11-9-30(2)10-12-31/h4-8,13-14H,9-12H2,1-3H3,(H,27,32)(H2,25,26,28,29)
InChIKeyBGDQSBJVWLAGLC-UHFFFAOYSA-N
XLogP3.60
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 90431810
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990717
N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 130427069) is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)Nc1cccc(C)c1C(=O)N2.
What is the InChIKey of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BGDQSBJVWLAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-5-4-6-18-21(15)23(32)27-19-14-25-24(29-22(19)26-18)28-17-8-7-16(13-20(17)33-3)31-11-9-30(2)10-12-31/h4-8,13-14H,9-12H2,1-3H3,(H,27,32)(H2,25,26,28,29).
What are the key properties of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 445.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 130427069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).