5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

C29H35FN8 — CID 158244154

About 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 158244154) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 158244154
• Molecular Formula: C29H35FN8
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.30
• IUPAC Name: 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: Cc1cc(-c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1
• InChI: InChI=1S/C29H35FN8/c1-18(2)36-10-12-37(13-11-36)21-6-7-24(31-16-21)33-28-32-17-22(30)27(35-28)20-14-19(3)26-23(15-20)38-25(34-26)8-9-29(38,4)5/h6-7,14-18H,8-13H2,1-5H3,(H,31,32,33,35)
• InChIKey: PXIOMEHWNLTBAK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 158244154) is 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is Cc1cc(-c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.

What is the InChIKey of 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The InChIKey is PXIOMEHWNLTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8/c1-18(2)36-10-12-37(13-11-36)21-6-7-24(31-16-21)33-28-32-17-22(30)27(35-28)20-14-19(3)26-23(15-20)38-25(34-26)8-9-29(38,4)5/h6-7,14-18H,8-13H2,1-5H3,(H,31,32,33,35).

What are the key properties of 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 514.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 158244154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).