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

C23H26N6O4S — CID 134457649

IUPACN-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIInChI=1S/C23H26N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30/h6-14,27H,1-5H3,(H,24,25,26)
InChIKeyYTCIFQLCJOEGBB-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.74
Rot. Bonds6

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

N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 134457649) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
PubChem CID134457649
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIInChI=1S/C23H26N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30/h6-14,27H,1-5H3,(H,24,25,26)
InChIKeyYTCIFQLCJOEGBB-UHFFFAOYSA-N
XLogP3.74
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (CID 134457649) is N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.
What is the InChIKey of N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is YTCIFQLCJOEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30/h6-14,27H,1-5H3,(H,24,25,26).
What are the key properties of N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 482.57 g/mol, XLogP of 3.74, 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-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 134457649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).