9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H26F2N6O2 — CID 161116169

IUPAC9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCCCC2)ccc1Nc1ncc2c(n1)N(C)c1c(ccc(F)c1F)C(=O)N2C
InChIInChI=1S/C25H26F2N6O2/c1-31-19-14-28-25(29-18-10-7-15(13-20(18)35-3)33-11-5-4-6-12-33)30-23(19)32(2)22-16(24(31)34)8-9-17(26)21(22)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,29,30)
InChIKeyCKPKMRAQYFBWJL-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.86
Rot. Bonds4

About 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 161116169) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID161116169
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCCCC2)ccc1Nc1ncc2c(n1)N(C)c1c(ccc(F)c1F)C(=O)N2C
InChIInChI=1S/C25H26F2N6O2/c1-31-19-14-28-25(29-18-10-7-15(13-20(18)35-3)33-11-5-4-6-12-33)30-23(19)32(2)22-16(24(31)34)8-9-17(26)21(22)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,29,30)
InChIKeyCKPKMRAQYFBWJL-UHFFFAOYSA-N
XLogP4.86
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
8-ethenyl-2-(2-methoxy-4-piperazin-1-ylanilino)-5,9-dimethyl-7-methylsulfanylpyrimido[4,5-b][1,4]diazepin-6-one
CID 137396853
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
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
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
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
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
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
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
(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11504228
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226

Frequently Asked Questions

What is the IUPAC name of 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 161116169) is 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCCCC2)ccc1Nc1ncc2c(n1)N(C)c1c(ccc(F)c1F)C(=O)N2C.
What is the InChIKey of 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is CKPKMRAQYFBWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-31-19-14-28-25(29-18-10-7-15(13-20(18)35-3)33-11-5-4-6-12-33)30-23(19)32(2)22-16(24(31)34)8-9-17(26)21(22)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,29,30).
What are the key properties of 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 480.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 161116169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).