cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C58H61ClN12O8 — CID 158207064

About cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158207064) has the molecular formula C58H61ClN12O8 and a molecular weight of 1089.65 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 158207064
• Molecular Formula: C58H61ClN12O8
• Molecular Weight: 1089.65 g/mol
• Exact Mass: 1088.44
• IUPAC Name: cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: COc1ccc2c(c1)nc(-c1ccc3c(c1)OCCO3)n2-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1.COc1ccc2c(c1)nc(-c1ccc3c(c1)OCCO3)n2-c1ccnc(N[C@H]2CCCNC2)n1.O=C(Cl)C1CC1
• InChI: InChI=1S/C29H30N6O4.C25H26N6O3.C4H5ClO/c1-37-21-7-8-23-22(16-21)32-27(19-6-9-24-25(15-19)39-14-13-38-24)35(23)26-10-11-30-29(33-26)31-20-3-2-12-34(17-20)28(36)18-4-5-18;1-32-18-5-6-20-19(14-18)29-24(16-4-7-21-22(13-16)34-12-11-33-21)31(20)23-8-10-27-25(30-23)28-17-3-2-9-26-15-17;5-4(6)3-1-2-3/h6-11,15-16,18,20H,2-5,12-14,17H2,1H3,(H,30,31,33);4-8,10,13-14,17,26H,2-3,9,11-12,15H2,1H3,(H,27,28,30);3H,1-2H2/t20-;17-;/m00./s1
• InChIKey: GBPVWQHKHRKWPA-HEYCDYQBSA-N
• XLogP: 8.66
• TPSA: 216.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.65
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158207064) is cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is COc1ccc2c(c1)nc(-c1ccc3c(c1)OCCO3)n2-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1.COc1ccc2c(c1)nc(-c1ccc3c(c1)OCCO3)n2-c1ccnc(N[C@H]2CCCNC2)n1.O=C(Cl)C1CC1.

What is the InChIKey of cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is GBPVWQHKHRKWPA-HEYCDYQBSA-N. The full InChI is InChI=1S/C29H30N6O4.C25H26N6O3.C4H5ClO/c1-37-21-7-8-23-22(16-21)32-27(19-6-9-24-25(15-19)39-14-13-38-24)35(23)26-10-11-30-29(33-26)31-20-3-2-12-34(17-20)28(36)18-4-5-18;1-32-18-5-6-20-19(14-18)29-24(16-4-7-21-22(13-16)34-12-11-33-21)31(20)23-8-10-27-25(30-23)28-17-3-2-9-26-15-17;5-4(6)3-1-2-3/h6-11,15-16,18,20H,2-5,12-14,17H2,1H3,(H,30,31,33);4-8,10,13-14,17,26H,2-3,9,11-12,15H2,1H3,(H,27,28,30);3H,1-2H2/t20-;17-;/m00./s1.

What are the key properties of cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 1089.65 g/mol, XLogP of 8.66, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158207064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).