N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide

C30H37ClN6O3 — CID 59484588

About N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide

N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide (PubChem CID 59484588) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
• PubChem CID: 59484588
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
• SMILES: CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3C=C(CNC(C)(C)CO)CCN4)cc2Cl)c1
• InChI: InChI=1S/C30H37ClN6O3/c1-29(2,3)37-28(39)20-7-6-8-22(14-20)40-25-10-9-21(15-24(25)31)36-27-23-13-19(16-35-30(4,5)17-38)11-12-32-26(23)33-18-34-27/h6-10,13-15,18,35,38H,11-12,16-17H2,1-5H3,(H,37,39)(H2,32,33,34,36)
• InChIKey: SNTBIGUZOZJHII-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 120.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide?

The IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide (CID 59484588) is N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide.

What is the SMILES notation for N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide?

The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide is CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3C=C(CNC(C)(C)CO)CCN4)cc2Cl)c1.

What is the InChIKey of N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide?

The InChIKey is SNTBIGUZOZJHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-29(2,3)37-28(39)20-7-6-8-22(14-20)40-25-10-9-21(15-24(25)31)36-27-23-13-19(16-35-30(4,5)17-38)11-12-32-26(23)33-18-34-27/h6-10,13-15,18,35,38H,11-12,16-17H2,1-5H3,(H,37,39)(H2,32,33,34,36).

What are the key properties of N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide?

N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide has a molecular weight of 565.12 g/mol, XLogP of 5.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 59484588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).