N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide

C22H21F3N6O4S — CID 134457678

IUPACN-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIInChI=1S/C22H21F3N6O4S/c1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34/h4-11,29H,12H2,1-3H3,(H,26,27,28)
InChIKeyZHFCMGYNIOFGKJ-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.89
Rot. Bonds6

About N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide

N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 134457678) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID134457678
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC NameN-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIInChI=1S/C22H21F3N6O4S/c1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34/h4-11,29H,12H2,1-3H3,(H,26,27,28)
InChIKeyZHFCMGYNIOFGKJ-UHFFFAOYSA-N
XLogP3.89
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide (CID 134457678) is N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F.
What is the InChIKey of N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZHFCMGYNIOFGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34/h4-11,29H,12H2,1-3H3,(H,26,27,28).
What are the key properties of N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 522.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 134457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).