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

C32H41Cl3N6O3 — CID 68670955

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

N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride (PubChem CID 68670955) has the molecular formula C32H41Cl3N6O3 and a molecular weight of 664.08 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
• PubChem CID: 68670955
• Molecular Formula: C32H41Cl3N6O3
• Molecular Weight: 664.08 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
• SMILES: CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3C=C(CNC3CCC(O)CC3)CCN4)cc2Cl)c1.Cl.Cl
• InChI: InChI=1S/C32H39ClN6O3.2ClH/c1-32(2,3)39-31(41)21-5-4-6-25(16-21)42-28-12-9-23(17-27(28)33)38-30-26-15-20(13-14-34-29(26)36-19-37-30)18-35-22-7-10-24(40)11-8-22;;/h4-6,9,12,15-17,19,22,24,35,40H,7-8,10-11,13-14,18H2,1-3H3,(H,39,41)(H2,34,36,37,38);2*1H
• InChIKey: PBDLEBYZZOVVND-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.08
LogP ≤ 5	7.13
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-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride?

The IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride (CID 68670955) is N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride.

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

The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride is CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3C=C(CNC3CCC(O)CC3)CCN4)cc2Cl)c1.Cl.Cl.

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

The InChIKey is PBDLEBYZZOVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O3.2ClH/c1-32(2,3)39-31(41)21-5-4-6-25(16-21)42-28-12-9-23(17-27(28)33)38-30-26-15-20(13-14-34-29(26)36-19-37-30)18-35-22-7-10-24(40)11-8-22;;/h4-6,9,12,15-17,19,22,24,35,40H,7-8,10-11,13-14,18H2,1-3H3,(H,39,41)(H2,34,36,37,38);2*1H.

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

N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride has a molecular weight of 664.08 g/mol, XLogP of 7.13, 8 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-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride is sourced from PubChem (CID 68670955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).