8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one

C25H28ClN7O2 — CID 86268844

IUPAC8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)c1cc(Cl)ccc1N2C
InChIInChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-7-19(22(14-17)35-4)28-25-27-15-21-23(29-25)32(3)24(34)18-13-16(26)5-8-20(18)31(21)2/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)
InChIKeyQKOLAPZXCGSBEO-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.99
Rot. Bonds4

About 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one

8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one (PubChem CID 86268844) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
PubChem CID86268844
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)c1cc(Cl)ccc1N2C
InChIInChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-7-19(22(14-17)35-4)28-25-27-15-21-23(29-25)32(3)24(34)18-13-16(26)5-8-20(18)31(21)2/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)
InChIKeyQKOLAPZXCGSBEO-UHFFFAOYSA-N
XLogP3.99
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
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
8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one
CID 137396853
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
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 130427069

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one (CID 86268844) is 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)c1cc(Cl)ccc1N2C.
What is the InChIKey of 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one?
The InChIKey is QKOLAPZXCGSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-7-19(22(14-17)35-4)28-25-27-15-21-23(29-25)32(3)24(34)18-13-16(26)5-8-20(18)31(21)2/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29).
What are the key properties of 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one?
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one has a molecular weight of 494.00 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 86268844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).