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

C32H43Cl3N6O5S — CID 68670435

About N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride (PubChem CID 68670435) has the molecular formula C32H43Cl3N6O5S and a molecular weight of 730.16 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
• PubChem CID: 68670435
• Molecular Formula: C32H43Cl3N6O5S
• Molecular Weight: 730.16 g/mol
• Exact Mass: 728.21
• IUPAC Name: N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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(CNC(C)(C)CS(=O)(=O)CCO)CCN4)cc2Cl)c1.Cl.Cl
• InChI: InChI=1S/C32H41ClN6O5S.2ClH/c1-31(2,3)39-30(41)22-7-6-8-24(16-22)44-27-10-9-23(17-26(27)33)38-29-25-15-21(11-12-34-28(25)35-20-36-29)18-37-32(4,5)19-45(42,43)14-13-40;;/h6-10,15-17,20,37,40H,11-14,18-19H2,1-5H3,(H,39,41)(H2,34,35,36,38);2*1H
• InChIKey: YUDSYVPDYNXAIN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 154.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.16
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride (CID 68670435) is N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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(CNC(C)(C)CS(=O)(=O)CCO)CCN4)cc2Cl)c1.Cl.Cl.

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

The InChIKey is YUDSYVPDYNXAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O5S.2ClH/c1-31(2,3)39-30(41)22-7-6-8-24(16-22)44-27-10-9-23(17-26(27)33)38-29-25-15-21(11-12-34-28(25)35-20-36-29)18-37-32(4,5)19-45(42,43)14-13-40;;/h6-10,15-17,20,37,40H,11-14,18-19H2,1-5H3,(H,39,41)(H2,34,35,36,38);2*1H.

What are the key properties of N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]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-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride has a molecular weight of 730.16 g/mol, XLogP of 6.01, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride is sourced from PubChem (CID 68670435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).