bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C187H232N38O17S4 — CID 167586605

IUPACbis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H29N7O2.C24H25N5O.2C23H25N5O.4C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;2*1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);2*6-14,16H,5H2,1-4H3,(H,24,25,26);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;;4*17-,18+,20-/m....1111/s1
InChIKeyHWOIDBIYMFHHIA-CPPQPOMPSA-N
MW3412.43 g/mol
LogP27.97
Rot. Bonds39

About bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167586605) has the molecular formula C187H232N38O17S4 and a molecular weight of 3412.43 g/mol. Its IUPAC name is bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Namebis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167586605
Molecular FormulaC187H232N38O17S4
Molecular Weight3412.43 g/mol
Exact Mass3409.73
IUPAC Namebis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H29N7O2.C24H25N5O.2C23H25N5O.4C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;2*1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);2*6-14,16H,5H2,1-4H3,(H,24,25,26);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;;4*17-,18+,20-/m....1111/s1
InChIKeyHWOIDBIYMFHHIA-CPPQPOMPSA-N
XLogP27.97
TPSA639.39 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds39
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003412.43
LogP ≤ 527.97
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Analyze bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167586605) is bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.
What is the InChIKey of bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is HWOIDBIYMFHHIA-CPPQPOMPSA-N. The full InChI is InChI=1S/C25H29N7O2.C24H25N5O.2C23H25N5O.4C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;2*1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);2*6-14,16H,5H2,1-4H3,(H,24,25,26);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;;4*17-,18+,20-/m....1111/s1.
What are the key properties of bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 3412.43 g/mol, XLogP of 27.97, 39 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167586605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).