N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine

C29H30F2N8 — CID 122657591

About N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine

N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine (PubChem CID 122657591) has the molecular formula C29H30F2N8 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine
• PubChem CID: 122657591
• Molecular Formula: C29H30F2N8
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine
• SMILES: Fc1cnc(Nc2ccc(CN3CCN4CCC[C@H]4C3)cn2)nc1-c1cc(F)c2nc3n(c2c1)C1(CC3)CC1
• InChI: InChI=1S/C29H30F2N8/c30-21-12-19(13-23-27(21)35-25-5-6-29(7-8-29)39(23)25)26-22(31)15-33-28(36-26)34-24-4-3-18(14-32-24)16-37-10-11-38-9-1-2-20(38)17-37/h3-4,12-15,20H,1-2,5-11,16-17H2,(H,32,33,34,36)/t20-/m0/s1
• InChIKey: LMBADRLFHOJKTA-FQEVSTJZSA-N
• XLogP: 4.63
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine (CID 122657591) is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine is Fc1cnc(Nc2ccc(CN3CCN4CCC[C@H]4C3)cn2)nc1-c1cc(F)c2nc3n(c2c1)C1(CC3)CC1.

What is the InChIKey of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine?

The InChIKey is LMBADRLFHOJKTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30F2N8/c30-21-12-19(13-23-27(21)35-25-5-6-29(7-8-29)39(23)25)26-22(31)15-33-28(36-26)34-24-4-3-18(14-32-24)16-37-10-11-38-9-1-2-20(38)17-37/h3-4,12-15,20H,1-2,5-11,16-17H2,(H,32,33,34,36)/t20-/m0/s1.

What are the key properties of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine?

N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine has a molecular weight of 528.61 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 122657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).