2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide

C28H37N7O3S — CID 77172170

IUPAC2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
SMILESCCC1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)NCC(C)(C)N)c4)cc3C2)C1
InChIInChI=1S/C28H37N7O3S/c1-4-18-5-7-22-23(11-18)32-17-33-27(22)35-9-10-38-24-8-6-19(12-21(24)15-35)20-13-25(26(29)31-14-20)39(36,37)34-16-28(2,3)30/h6,8,12-14,17-18,34H,4-5,7,9-11,15-16,30H2,1-3H3,(H2,29,31)
InChIKeyKVJJEEZWBBBUQG-UHFFFAOYSA-N
MW551.72 g/mol
LogP3.05
Rot. Bonds7

About 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide

2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide (PubChem CID 77172170) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
PubChem CID77172170
Molecular FormulaC28H37N7O3S
Molecular Weight551.72 g/mol
Exact Mass551.27
IUPAC Name2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
SMILESCCC1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)NCC(C)(C)N)c4)cc3C2)C1
InChIInChI=1S/C28H37N7O3S/c1-4-18-5-7-22-23(11-18)32-17-33-27(22)35-9-10-38-24-8-6-19(12-21(24)15-35)20-13-25(26(29)31-14-20)39(36,37)34-16-28(2,3)30/h6,8,12-14,17-18,34H,4-5,7,9-11,15-16,30H2,1-3H3,(H2,29,31)
InChIKeyKVJJEEZWBBBUQG-UHFFFAOYSA-N
XLogP3.05
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide (CID 77172170) is 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide is CCC1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)NCC(C)(C)N)c4)cc3C2)C1.
What is the InChIKey of 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The InChIKey is KVJJEEZWBBBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-4-18-5-7-22-23(11-18)32-17-33-27(22)35-9-10-38-24-8-6-19(12-21(24)15-35)20-13-25(26(29)31-14-20)39(36,37)34-16-28(2,3)30/h6,8,12-14,17-18,34H,4-5,7,9-11,15-16,30H2,1-3H3,(H2,29,31).
What are the key properties of 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide has a molecular weight of 551.72 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 77172170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).