bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C117H121N29O4S — CID 160931485

IUPACbis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccncc5)cc3C(=O)N4C)cc2)CC1
InChIInChI=1S/2C30H31N7O.C29H30N8O.C28H29N7OS/c2*1-34-15-17-37(18-16-34)24-12-10-23(11-13-24)32-30-31-20-27-28(33-30)35(2)26-14-9-22(21-7-5-4-6-8-21)19-25(26)29(38)36(27)3;1-34-14-16-37(17-15-34)23-7-5-22(6-8-23)32-29-31-19-26-27(33-29)35(2)25-9-4-21(20-10-12-30-13-11-20)18-24(25)28(38)36(26)3;1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h2*4-14,19-20H,15-18H2,1-3H3,(H,31,32,33);4-13,18-19H,14-17H2,1-3H3,(H,31,32,33);4-11,16-18H,12-15H2,1-3H3,(H,29,30,31)
InChIKeySTIDFTUCENPYBV-UHFFFAOYSA-N
MW2029.52 g/mol
LogP19.44
Rot. Bonds16

About bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 160931485) has the molecular formula C117H121N29O4S and a molecular weight of 2029.52 g/mol. Its IUPAC name is bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Namebis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID160931485
Molecular FormulaC117H121N29O4S
Molecular Weight2029.52 g/mol
Exact Mass2027.99
IUPAC Namebis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccncc5)cc3C(=O)N4C)cc2)CC1
InChIInChI=1S/2C30H31N7O.C29H30N8O.C28H29N7OS/c2*1-34-15-17-37(18-16-34)24-12-10-23(11-13-24)32-30-31-20-27-28(33-30)35(2)26-14-9-22(21-7-5-4-6-8-21)19-25(26)29(38)36(27)3;1-34-14-16-37(17-15-34)23-7-5-22(6-8-23)32-29-31-19-26-27(33-29)35(2)25-9-4-21(20-10-12-30-13-11-20)18-24(25)28(38)36(26)3;1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h2*4-14,19-20H,15-18H2,1-3H3,(H,31,32,33);4-13,18-19H,14-17H2,1-3H3,(H,31,32,33);4-11,16-18H,12-15H2,1-3H3,(H,29,30,31)
InChIKeySTIDFTUCENPYBV-UHFFFAOYSA-N
XLogP19.44
TPSA284.25 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.52
LogP ≤ 519.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

N-[4-methyl-3-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 57710400
N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249078
N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylpropanamide;N-[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]-N-phenylpropanamide;N-[1-(5-methyl-4-phenylthiophene-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide;N-phenyl-N-(1-pyridin-2-ylpiperidin-4-yl)propanamide;N-phenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide;N-phenyl-N-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanamide
CID 158910888
N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 159467966
1-[4-[4-Amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451271
4-(1-Benzothiophen-7-ylmethylamino)-6-[[5-(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 68241443
5,11-Dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 86270239
N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide
CID 129102725
N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 129102728
2,9-Dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 137397042
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-[(5-phenylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 140317247
N-[3-[[4-[4-(4-ethyl-1,4-diazepane-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 140317251

Frequently Asked Questions

What is the IUPAC name of bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 160931485) is bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccccc5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5ccncc5)cc3C(=O)N4C)cc2)CC1.
What is the InChIKey of bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is STIDFTUCENPYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31N7O.C29H30N8O.C28H29N7OS/c2*1-34-15-17-37(18-16-34)24-12-10-23(11-13-24)32-30-31-20-27-28(33-30)35(2)26-14-9-22(21-7-5-4-6-8-21)19-25(26)29(38)36(27)3;1-34-14-16-37(17-15-34)23-7-5-22(6-8-23)32-29-31-19-26-27(33-29)35(2)25-9-4-21(20-10-12-30-13-11-20)18-24(25)28(38)36(26)3;1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h2*4-14,19-20H,15-18H2,1-3H3,(H,31,32,33);4-13,18-19H,14-17H2,1-3H3,(H,31,32,33);4-11,16-18H,12-15H2,1-3H3,(H,29,30,31).
What are the key properties of bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2029.52 g/mol, XLogP of 19.44, 16 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrimido[4,5-b][1,4]benzodiazepin-6-one);5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 160931485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).