2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide

C29H37N7O3S — CID 66820284

IUPAC2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC[C@H]6CCCN6)c5)cc4C3)c2C1
InChIInChI=1S/C29H37N7O3S/c1-29(2)8-7-24-23(14-29)28(34-18-33-24)36-10-11-39-25-6-5-19(12-21(25)17-36)20-13-26(27(30)32-15-20)40(37,38)35-16-22-4-3-9-31-22/h5-6,12-13,15,18,22,31,35H,3-4,7-11,14,16-17H2,1-2H3,(H2,30,32)/t22-/m1/s1
InChIKeyWRNXELRYPFGLES-JOCHJYFZSA-N
MW563.73 g/mol
LogP3.07
Rot. Bonds6

About 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide

2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 66820284) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
PubChem CID66820284
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC Name2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC[C@H]6CCCN6)c5)cc4C3)c2C1
InChIInChI=1S/C29H37N7O3S/c1-29(2)8-7-24-23(14-29)28(34-18-33-24)36-10-11-39-25-6-5-19(12-21(25)17-36)20-13-26(27(30)32-15-20)40(37,38)35-16-22-4-3-9-31-22/h5-6,12-13,15,18,22,31,35H,3-4,7-11,14,16-17H2,1-2H3,(H2,30,32)/t22-/m1/s1
InChIKeyWRNXELRYPFGLES-JOCHJYFZSA-N
XLogP3.07
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide (CID 66820284) is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide is CC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC[C@H]6CCCN6)c5)cc4C3)c2C1.
What is the InChIKey of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is WRNXELRYPFGLES-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-29(2)8-7-24-23(14-29)28(34-18-33-24)36-10-11-39-25-6-5-19(12-21(25)17-36)20-13-26(27(30)32-15-20)40(37,38)35-16-22-4-3-9-31-22/h5-6,12-13,15,18,22,31,35H,3-4,7-11,14,16-17H2,1-2H3,(H2,30,32)/t22-/m1/s1.
What are the key properties of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 563.73 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66820284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).