N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride

C36H40ClF2N7O2 — CID 175772214

About N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride

N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (PubChem CID 175772214) has the molecular formula C36H40ClF2N7O2 and a molecular weight of 676.21 g/mol. Its IUPAC name is N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
• PubChem CID: 175772214
• Molecular Formula: C36H40ClF2N7O2
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.29
• IUPAC Name: N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCN)CC4)cc3)cc12.Cl
• InChI: InChI=1S/C36H39F2N7O2.ClH/c1-22-28(17-26(37)18-31(22)43-35(46)27-9-8-25(16-30(27)38)36(2,3)47)33-29-19-32(42-34(29)41-21-40-33)24-6-4-23(5-7-24)20-45-14-12-44(11-10-39)13-15-45;/h4-9,16-19,21,47H,10-15,20,39H2,1-3H3,(H,43,46)(H,40,41,42);1H
• InChIKey: OJWXSJIQDHLZMZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (CID 175772214) is N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCN)CC4)cc3)cc12.Cl.

What is the InChIKey of N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?

The InChIKey is OJWXSJIQDHLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N7O2.ClH/c1-22-28(17-26(37)18-31(22)43-35(46)27-9-8-25(16-30(27)38)36(2,3)47)33-29-19-32(42-34(29)41-21-40-33)24-6-4-23(5-7-24)20-45-14-12-44(11-10-39)13-15-45;/h4-9,16-19,21,47H,10-15,20,39H2,1-3H3,(H,43,46)(H,40,41,42);1H.

What are the key properties of N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?

N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride has a molecular weight of 676.21 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 175772214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).