5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H30FN9 — CID 168773612

About 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773612) has the molecular formula C27H30FN9 and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 168773612
• Molecular Formula: C27H30FN9
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3c[nH]c4nc(Nc5ccnc(N6CCN(C)CC6)c5)ncc34)cc2n1C(C)C
• InChI: InChI=1S/C27H30FN9/c1-16(2)37-17(3)32-25-22(28)11-18(12-23(25)37)20-14-30-26-21(20)15-31-27(34-26)33-19-5-6-29-24(13-19)36-9-7-35(4)8-10-36/h5-6,11-16H,7-10H2,1-4H3,(H2,29,30,31,33,34)
• InChIKey: LKFKQORERAHXIW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773612) is 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3c[nH]c4nc(Nc5ccnc(N6CCN(C)CC6)c5)ncc34)cc2n1C(C)C.

What is the InChIKey of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is LKFKQORERAHXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9/c1-16(2)37-17(3)32-25-22(28)11-18(12-23(25)37)20-14-30-26-21(20)15-31-27(34-26)33-19-5-6-29-24(13-19)36-9-7-35(4)8-10-36/h5-6,11-16H,7-10H2,1-4H3,(H2,29,30,31,33,34).

What are the key properties of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).