2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane

C63H65BrCl2N10O6 — CID 157353437

About 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane

2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane (PubChem CID 157353437) has the molecular formula C63H65BrCl2N10O6 and a molecular weight of 1209.09 g/mol. Its IUPAC name is 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane.

Molecular Properties

• Compound Name: 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane
• PubChem CID: 157353437
• Molecular Formula: C63H65BrCl2N10O6
• Molecular Weight: 1209.09 g/mol
• Exact Mass: 1206.36
• IUPAC Name: 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane
• SMILES: Brc1ncccn1.C.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCN(c3ncccn3)CC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCNCC2)cc1
• InChI: InChI=1S/C31H30ClN5O3.C27H28ClN3O3.C4H3BrN2.CH4/c1-2-3-19-39-31(38)37-18-13-25-26-20-22(32)7-10-27(26)35-28(25)29(37)21-5-8-23(9-6-21)40-24-11-16-36(17-12-24)30-33-14-4-15-34-30;1-2-3-16-33-27(32)31-15-12-22-23-17-19(28)6-9-24(23)30-25(22)26(31)18-4-7-20(8-5-18)34-21-10-13-29-14-11-21;5-4-6-2-1-3-7-4;/h4-10,14-15,20,24,29,35H,11-13,16-19H2,1H3;4-9,17,21,26,29-30H,10-16H2,1H3;1-3H;1H4/t29-;26-;;/m00../s1
• InChIKey: BHULPHKCZHHZMT-VXAPJTFRSA-N
• XLogP: 12.70
• TPSA: 175.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.09
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane?

The IUPAC name of 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane (CID 157353437) is 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane.

What is the SMILES notation for 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane?

The canonical SMILES for 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane is Brc1ncccn1.C.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCN(c3ncccn3)CC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCNCC2)cc1.

What is the InChIKey of 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane?

The InChIKey is BHULPHKCZHHZMT-VXAPJTFRSA-N. The full InChI is InChI=1S/C31H30ClN5O3.C27H28ClN3O3.C4H3BrN2.CH4/c1-2-3-19-39-31(38)37-18-13-25-26-20-22(32)7-10-27(26)35-28(25)29(37)21-5-8-23(9-6-21)40-24-11-16-36(17-12-24)30-33-14-4-15-34-30;1-2-3-16-33-27(32)31-15-12-22-23-17-19(28)6-9-24(23)30-25(22)26(31)18-4-7-20(8-5-18)34-21-10-13-29-14-11-21;5-4-6-2-1-3-7-4;/h4-10,14-15,20,24,29,35H,11-13,16-19H2,1H3;4-9,17,21,26,29-30H,10-16H2,1H3;1-3H;1H4/t29-;26-;;/m00../s1.

What are the key properties of 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane?

2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane has a molecular weight of 1209.09 g/mol, XLogP of 12.70, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyrimidine;but-2-ynyl (1S)-6-chloro-1-(4-piperidin-4-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl (1S)-6-chloro-1-[4-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methane is sourced from PubChem (CID 157353437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).