3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

C29H35N7O3S — CID 59586363

IUPAC3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCC1=CC(C)(C)Cc2c1ncnc2N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC[C@@H](N)C4)c3)cc2C1
InChIInChI=1S/C29H35N7O3S/c1-18-12-29(2,3)13-23-26(18)33-17-34-28(23)35-8-9-39-24-5-4-19(10-21(24)15-35)20-11-25(27(31)32-14-20)40(37,38)36-7-6-22(30)16-36/h4-5,10-12,14,17,22H,6-9,13,15-16,30H2,1-3H3,(H2,31,32)/t22-/m1/s1
InChIKeyHFTWATVZSYFRDW-JOCHJYFZSA-N
MW561.71 g/mol
LogP3.23
Rot. Bonds4

About 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (PubChem CID 59586363) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
PubChem CID59586363
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCC1=CC(C)(C)Cc2c1ncnc2N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC[C@@H](N)C4)c3)cc2C1
InChIInChI=1S/C29H35N7O3S/c1-18-12-29(2,3)13-23-26(18)33-17-34-28(23)35-8-9-39-24-5-4-19(10-21(24)15-35)20-11-25(27(31)32-14-20)40(37,38)36-7-6-22(30)16-36/h4-5,10-12,14,17,22H,6-9,13,15-16,30H2,1-3H3,(H2,31,32)/t22-/m1/s1
InChIKeyHFTWATVZSYFRDW-JOCHJYFZSA-N
XLogP3.23
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine 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 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The IUPAC name of 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (CID 59586363) is 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The canonical SMILES for 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is CC1=CC(C)(C)Cc2c1ncnc2N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC[C@@H](N)C4)c3)cc2C1.
What is the InChIKey of 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The InChIKey is HFTWATVZSYFRDW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-18-12-29(2,3)13-23-26(18)33-17-34-28(23)35-8-9-39-24-5-4-19(10-21(24)15-35)20-11-25(27(31)32-14-20)40(37,38)36-7-6-22(30)16-36/h4-5,10-12,14,17,22H,6-9,13,15-16,30H2,1-3H3,(H2,31,32)/t22-/m1/s1.
What are the key properties of 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine has a molecular weight of 561.71 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is sourced from PubChem (CID 59586363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).