benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane

C68H80Cl2N12O6 — CID 157311849

About benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane

benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane (PubChem CID 157311849) has the molecular formula C68H80Cl2N12O6 and a molecular weight of 1232.37 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane
• PubChem CID: 157311849
• Molecular Formula: C68H80Cl2N12O6
• Molecular Weight: 1232.37 g/mol
• Exact Mass: 1230.57
• IUPAC Name: benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane
• SMILES: C.C.CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)[C@@H]1CCCNC1
• InChI: InChI=1S/C37H39ClN6O4.C29H33ClN6O2.2CH4/c1-37(2,3)48-36(46)44(28-12-9-19-43(23-28)35(45)47-24-26-10-5-4-6-11-26)22-25-15-17-27(18-16-25)41-34-40-21-31(38)33(42-34)30-20-39-32-14-8-7-13-29(30)32;1-29(2,3)38-28(37)36(21-7-6-14-31-15-21)18-19-10-12-20(13-11-19)34-27-33-17-24(30)26(35-27)23-16-32-25-9-5-4-8-22(23)25;;/h4-8,10-11,13-18,20-21,28,39H,9,12,19,22-24H2,1-3H3,(H,40,41,42);4-5,8-13,16-17,21,31-32H,6-7,14-15,18H2,1-3H3,(H,33,34,35);2*1H4/t28-;21-;;/m11../s1
• InChIKey: BDCZXMRKVCCPNH-UTSJFCIISA-N
• XLogP: 16.34
• TPSA: 207.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.37
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane?

The IUPAC name of benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane (CID 157311849) is benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane.

What is the SMILES notation for benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane?

The canonical SMILES for benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane is C.C.CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)[C@@H]1CCCNC1.

What is the InChIKey of benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane?

The InChIKey is BDCZXMRKVCCPNH-UTSJFCIISA-N. The full InChI is InChI=1S/C37H39ClN6O4.C29H33ClN6O2.2CH4/c1-37(2,3)48-36(46)44(28-12-9-19-43(23-28)35(45)47-24-26-10-5-4-6-11-26)22-25-15-17-27(18-16-25)41-34-40-21-31(38)33(42-34)30-20-39-32-14-8-7-13-29(30)32;1-29(2,3)38-28(37)36(21-7-6-14-31-15-21)18-19-10-12-20(13-11-19)34-27-33-17-24(30)26(35-27)23-16-32-25-9-5-4-8-22(23)25;;/h4-8,10-11,13-18,20-21,28,39H,9,12,19,22-24H2,1-3H3,(H,40,41,42);4-5,8-13,16-17,21,31-32H,6-7,14-15,18H2,1-3H3,(H,33,34,35);2*1H4/t28-;21-;;/m11../s1.

What are the key properties of benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane?

benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane has a molecular weight of 1232.37 g/mol, XLogP of 16.34, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-piperidin-3-yl]carbamate;methane is sourced from PubChem (CID 157311849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).