2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide

C76H81N21O6S — CID 165104526

IUPAC2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2Cc3ccccc3N2c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C
InChIInChI=1S/C31H36N8O2.C25H27N7O.C20H18N6O3S/c1-35-14-16-38(17-15-35)22-10-12-37(13-11-22)23-8-9-24(28(19-23)41-3)33-31-32-20-27-29(34-31)39-25-7-5-4-6-21(25)18-26(39)30(40)36(27)2;1-29-11-13-31(14-12-29)19-9-7-18(8-10-19)27-25-26-16-22-23(28-25)32-20-6-4-3-5-17(20)15-21(32)24(33)30(22)2;1-25-17-11-22-20(23-13-6-8-14(9-7-13)30(21,28)29)24-18(17)26-15-5-3-2-4-12(15)10-16(26)19(25)27/h4-9,18-20,22H,10-17H2,1-3H3,(H,32,33,34);3-10,16,21H,11-15H2,1-2H3,(H,26,27,28);2-9,11,16H,10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyYXDGXGRSYBWTPM-UHFFFAOYSA-N
MW1416.69 g/mol
LogP8.62
Rot. Bonds11

About 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide (PubChem CID 165104526) has the molecular formula C76H81N21O6S and a molecular weight of 1416.69 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide
PubChem CID165104526
Molecular FormulaC76H81N21O6S
Molecular Weight1416.69 g/mol
Exact Mass1415.64
IUPAC Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C2Cc3ccccc3N2c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C
InChIInChI=1S/C31H36N8O2.C25H27N7O.C20H18N6O3S/c1-35-14-16-38(17-15-35)22-10-12-37(13-11-22)23-8-9-24(28(19-23)41-3)33-31-32-20-27-29(34-31)39-25-7-5-4-6-21(25)18-26(39)30(40)36(27)2;1-29-11-13-31(14-12-29)19-9-7-18(8-10-19)27-25-26-16-22-23(28-25)32-20-6-4-3-5-17(20)15-21(32)24(33)30(22)2;1-25-17-11-22-20(23-13-6-8-14(9-7-13)30(21,28)29)24-18(17)26-15-5-3-2-4-12(15)10-16(26)19(25)27/h4-9,18-20,22H,10-17H2,1-3H3,(H,32,33,34);3-10,16,21H,11-15H2,1-2H3,(H,26,27,28);2-9,11,16H,10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyYXDGXGRSYBWTPM-UHFFFAOYSA-N
XLogP8.62
TPSA272.53 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.69
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
CID 155313014
2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one
CID 155313075
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
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
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
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
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 168870485
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide (CID 165104526) is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide is CN1C(=O)C2Cc3ccccc3N2c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C.
What is the InChIKey of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide?
The InChIKey is YXDGXGRSYBWTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C25H27N7O.C20H18N6O3S/c1-35-14-16-38(17-15-35)22-10-12-37(13-11-22)23-8-9-24(28(19-23)41-3)33-31-32-20-27-29(34-31)39-25-7-5-4-6-21(25)18-26(39)30(40)36(27)2;1-29-11-13-31(14-12-29)19-9-7-18(8-10-19)27-25-26-16-22-23(28-25)32-20-6-4-3-5-17(20)15-21(32)24(33)30(22)2;1-25-17-11-22-20(23-13-6-8-14(9-7-13)30(21,28)29)24-18(17)26-15-5-3-2-4-12(15)10-16(26)19(25)27/h4-9,18-20,22H,10-17H2,1-3H3,(H,32,33,34);3-10,16,21H,11-15H2,1-2H3,(H,26,27,28);2-9,11,16H,10H2,1H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide?
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide has a molecular weight of 1416.69 g/mol, XLogP of 8.62, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 165104526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).