trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide

C32H35ClN8O — CID 165132160

About trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 165132160) has the molecular formula C32H35ClN8O and a molecular weight of 583.14 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 165132160
• Molecular Formula: C32H35ClN8O
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.26
• IUPAC Name: trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCN5CCCC5C4)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C32H35ClN8O/c33-23-4-1-3-21(11-23)26-13-27(26)32(42)38-30-14-29(35-19-36-30)34-15-24-17-41-16-22(20-6-7-20)12-28(31(41)37-24)40-10-9-39-8-2-5-25(39)18-40/h1,3-4,11-12,14,16-17,19-20,25-27H,2,5-10,13,15,18H2,(H2,34,35,36,38,42)/t25?,26-,27+/m1/s1
• InChIKey: FJSHUVOLFDEZAU-LVSLPKHJSA-N
• XLogP: 5.29
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide (CID 165132160) is trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCN5CCCC5C4)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is FJSHUVOLFDEZAU-LVSLPKHJSA-N. The full InChI is InChI=1S/C32H35ClN8O/c33-23-4-1-3-21(11-23)26-13-27(26)32(42)38-30-14-29(35-19-36-30)34-15-24-17-41-16-22(20-6-7-20)12-28(31(41)37-24)40-10-9-39-8-2-5-25(39)18-40/h1,3-4,11-12,14,16-17,19-20,25-27H,2,5-10,13,15,18H2,(H2,34,35,36,38,42)/t25?,26-,27+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 583.14 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[6-[[8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).