8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one

C23H29N7O2S — CID 137396853

IUPAC8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one
SMILESC=CC1=C(SC)C(=O)N(C)c2cnc(Nc3ccc(N4CCNCC4)cc3OC)nc2N1C
InChIInChI=1S/C23H29N7O2S/c1-6-17-20(33-5)22(31)29(3)18-14-25-23(27-21(18)28(17)2)26-16-8-7-15(13-19(16)32-4)30-11-9-24-10-12-30/h6-8,13-14,24H,1,9-12H2,2-5H3,(H,25,26,27)
InChIKeyRSIISRPIICRZMJ-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.81
Rot. Bonds6

About 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one

8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 137396853) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID137396853
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one
SMILESC=CC1=C(SC)C(=O)N(C)c2cnc(Nc3ccc(N4CCNCC4)cc3OC)nc2N1C
InChIInChI=1S/C23H29N7O2S/c1-6-17-20(33-5)22(31)29(3)18-14-25-23(27-21(18)28(17)2)26-16-8-7-15(13-19(16)32-4)30-11-9-24-10-12-30/h6-8,13-14,24H,1,9-12H2,2-5H3,(H,25,26,27)
InChIKeyRSIISRPIICRZMJ-UHFFFAOYSA-N
XLogP2.81
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 161116169
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287641
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
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
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721536
13-[2-methoxy-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721825

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one (CID 137396853) is 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one is C=CC1=C(SC)C(=O)N(C)c2cnc(Nc3ccc(N4CCNCC4)cc3OC)nc2N1C.
What is the InChIKey of 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is RSIISRPIICRZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-6-17-20(33-5)22(31)29(3)18-14-25-23(27-21(18)28(17)2)26-16-8-7-15(13-19(16)32-4)30-11-9-24-10-12-30/h6-8,13-14,24H,1,9-12H2,2-5H3,(H,25,26,27).
What are the key properties of 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one?
8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 467.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 137396853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).