disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide

C43H40N12Na2O8S2 — CID 167590833

IUPACdisodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+].[Na+]
InChIInChI=1S/C22H22N6O4S.C21H20N6O4S.2Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);4-12H,1-3H3,(H2,22,23,24,25,28);;/q;;2*+1/p-2
InChIKeyIKKRVCHXKLPWRM-UHFFFAOYSA-L
MW962.98 g/mol
LogP0.77
Rot. Bonds9

About disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide

disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide (PubChem CID 167590833) has the molecular formula C43H40N12Na2O8S2 and a molecular weight of 962.98 g/mol. Its IUPAC name is disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide.

Molecular Properties

Compound Namedisodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
PubChem CID167590833
Molecular FormulaC43H40N12Na2O8S2
Molecular Weight962.98 g/mol
Exact Mass962.23
IUPAC Namedisodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+].[Na+]
InChIInChI=1S/C22H22N6O4S.C21H20N6O4S.2Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);4-12H,1-3H3,(H2,22,23,24,25,28);;/q;;2*+1/p-2
InChIKeyIKKRVCHXKLPWRM-UHFFFAOYSA-L
XLogP0.77
TPSA253.34 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.98
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide with MolForge

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Related Compounds

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
CID 68034365
4-[(5,8,11-Trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 90431726
3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 118684133
N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
CID 118687444
N-[1-[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 132005217
N-[4-[[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005219
N-[4-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005220
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224
5,8,11-Trimethyl-2-[3-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005228

Frequently Asked Questions

What is the IUPAC name of disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The IUPAC name of disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide (CID 167590833) is disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide.
What is the SMILES notation for disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The canonical SMILES for disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide is CC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+].[Na+].
What is the InChIKey of disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The InChIKey is IKKRVCHXKLPWRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H22N6O4S.C21H20N6O4S.2Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);4-12H,1-3H3,(H2,22,23,24,25,28);;/q;;2*+1/p-2.
What are the key properties of disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide has a molecular weight of 962.98 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide;[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide is sourced from PubChem (CID 167590833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).