tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C60H72BrI3N14O6 — CID 158467953

About tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 158467953) has the molecular formula C60H72BrI3N14O6 and a molecular weight of 1545.94 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 158467953
• Molecular Formula: C60H72BrI3N14O6
• Molecular Weight: 1545.94 g/mol
• Exact Mass: 1544.21
• IUPAC Name: tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• SMILES: CC(C)n1cc(-c2ccnc(N)n2)c2ccncc21.COc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.COc1ccc(C(=O)NC2CCNCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.IC(I)I
• InChI: InChI=1S/C27H31N7O2.C18H25BrN2O4.C14H15N5.CHI3/c1-17(2)34-16-21(20-8-12-29-15-24(20)34)22-9-13-30-27(32-22)33-23-14-18(4-5-25(23)36-3)26(35)31-19-6-10-28-11-7-19;1-18(2,3)25-17(23)21-9-7-13(8-10-21)20-16(22)12-5-6-15(24-4)14(19)11-12;1-9(2)19-8-11(10-3-5-16-7-13(10)19)12-4-6-17-14(15)18-12;2-1(3)4/h4-5,8-9,12-17,19,28H,6-7,10-11H2,1-3H3,(H,31,35)(H,30,32,33);5-6,11,13H,7-10H2,1-4H3,(H,20,22);3-9H,1-2H3,(H2,15,17,18);1H
• InChIKey: HFZLNQFEHWQALW-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 243.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.94
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 158467953) is tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is CC(C)n1cc(-c2ccnc(N)n2)c2ccncc21.COc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.COc1ccc(C(=O)NC2CCNCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.IC(I)I.

What is the InChIKey of tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is HFZLNQFEHWQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.C18H25BrN2O4.C14H15N5.CHI3/c1-17(2)34-16-21(20-8-12-29-15-24(20)34)22-9-13-30-27(32-22)33-23-14-18(4-5-25(23)36-3)26(35)31-19-6-10-28-11-7-19;1-18(2,3)25-17(23)21-9-7-13(8-10-21)20-16(22)12-5-6-15(24-4)14(19)11-12;1-9(2)19-8-11(10-3-5-16-7-13(10)19)12-4-6-17-14(15)18-12;2-1(3)4/h4-5,8-9,12-17,19,28H,6-7,10-11H2,1-3H3,(H,31,35)(H,30,32,33);5-6,11,13H,7-10H2,1-4H3,(H,20,22);3-9H,1-2H3,(H2,15,17,18);1H.

What are the key properties of tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1545.94 g/mol, XLogP of 13.13, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 158467953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).