2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C27H36N8O3 — CID 118684126

IUPAC2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C(C)=CC(=O)N2
InChIInChI=1S/C27H36N8O3/c1-18-15-24(36)29-22-17-28-27(31-25(22)33(18)3)30-21-6-5-19(16-23(21)38-4)26(37)35-9-7-20(8-10-35)34-13-11-32(2)12-14-34/h5-6,15-17,20H,7-14H2,1-4H3,(H,29,36)(H,28,30,31)
InChIKeyQDLCEYOSWPFVIP-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.37
Rot. Bonds5

About 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 118684126) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID118684126
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C(C)=CC(=O)N2
InChIInChI=1S/C27H36N8O3/c1-18-15-24(36)29-22-17-28-27(31-25(22)33(18)3)30-21-6-5-19(16-23(21)38-4)26(37)35-9-7-20(8-10-35)34-13-11-32(2)12-14-34/h5-6,15-17,20H,7-14H2,1-4H3,(H,29,36)(H,28,30,31)
InChIKeyQDLCEYOSWPFVIP-UHFFFAOYSA-N
XLogP2.37
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Related Compounds

13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
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
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone
CID 144898178
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 155321577
2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44547051
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]guanidine
CID 123698522
[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58539158
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 118684126) is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C(C)=CC(=O)N2.
What is the InChIKey of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is QDLCEYOSWPFVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-18-15-24(36)29-22-17-28-27(31-25(22)33(18)3)30-21-6-5-19(16-23(21)38-4)26(37)35-9-7-20(8-10-35)34-13-11-32(2)12-14-34/h5-6,15-17,20H,7-14H2,1-4H3,(H,29,36)(H,28,30,31).
What are the key properties of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 520.64 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 118684126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).