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

C41H48ClF2N7O3 — CID 155674641

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

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (PubChem CID 155674641) has the molecular formula C41H48ClF2N7O3 and a molecular weight of 760.33 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
• PubChem CID: 155674641
• Molecular Formula: C41H48ClF2N7O3
• Molecular Weight: 760.33 g/mol
• Exact Mass: 759.35
• IUPAC Name: 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(COC4CCN(CCN5CCNCC5)CC4)cc3)cc12.Cl
• InChI: InChI=1S/C41H47F2N7O3.ClH/c1-26-33(21-30(42)22-36(26)48-40(51)32-9-8-29(20-35(32)43)41(2,3)52)38-34-23-37(47-39(34)46-25-45-38)28-6-4-27(5-7-28)24-53-31-10-14-49(15-11-31)18-19-50-16-12-44-13-17-50;/h4-9,20-23,25,31,44,52H,10-19,24H2,1-3H3,(H,48,51)(H,45,46,47);1H
• InChIKey: JIFLNFSAEMZRET-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.33
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (CID 155674641) is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(COC4CCN(CCN5CCNCC5)CC4)cc3)cc12.Cl.

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

The InChIKey is JIFLNFSAEMZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N7O3.ClH/c1-26-33(21-30(42)22-36(26)48-40(51)32-9-8-29(20-35(32)43)41(2,3)52)38-34-23-37(47-39(34)46-25-45-38)28-6-4-27(5-7-28)24-53-31-10-14-49(15-11-31)18-19-50-16-12-44-13-17-50;/h4-9,20-23,25,31,44,52H,10-19,24H2,1-3H3,(H,48,51)(H,45,46,47);1H.

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

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride has a molecular weight of 760.33 g/mol, XLogP of 6.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 155674641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).