tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate

C74H84Cl2F2N18O13S2 — CID 167671333

About tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 167671333) has the molecular formula C74H84Cl2F2N18O13S2 and a molecular weight of 1606.63 g/mol. Its IUPAC name is tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 167671333
• Molecular Formula: C74H84Cl2F2N18O13S2
• Molecular Weight: 1606.63 g/mol
• Exact Mass: 1604.53
• IUPAC Name: tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2nc[nH]c12.COC(=O)NC1(c2csc(Cl)n2)CCCN(c2cnc(-c3ccc(F)cc3)cc2CO)C1.COC(=O)NC1(c2csc(Cl)n2)CCCN(c2cnc(-c3ccc(F)cc3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
• InChI: InChI=1S/C37H41ClFN9O6S.C22H22ClFN4O3S.C15H21N5O4/c1-35(2,3)53-33(50)48(34(51)54-36(4,5)6)30-28-29(41-20-42-30)47(21-43-28)17-23-15-25(22-9-11-24(39)12-10-22)40-16-26(23)46-14-8-13-37(19-46,45-32(49)52-7)27-18-55-31(38)44-27;1-31-21(30)27-22(19-12-32-20(23)26-19)7-2-8-28(13-22)18-10-25-17(9-15(18)11-29)14-3-5-16(24)6-4-14;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11/h9-12,15-16,18,20-21H,8,13-14,17,19H2,1-7H3,(H,45,49);3-6,9-10,12,29H,2,7-8,11,13H2,1H3,(H,27,30);7-8H,1-6H3,(H,16,17,18,19)
• InChIKey: UDRXEXQHXFLXRD-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 364.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.63
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate (CID 167671333) is tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2nc[nH]c12.COC(=O)NC1(c2csc(Cl)n2)CCCN(c2cnc(-c3ccc(F)cc3)cc2CO)C1.COC(=O)NC1(c2csc(Cl)n2)CCCN(c2cnc(-c3ccc(F)cc3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.

What is the InChIKey of tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is UDRXEXQHXFLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClFN9O6S.C22H22ClFN4O3S.C15H21N5O4/c1-35(2,3)53-33(50)48(34(51)54-36(4,5)6)30-28-29(41-20-42-30)47(21-43-28)17-23-15-25(22-9-11-24(39)12-10-22)40-16-26(23)46-14-8-13-37(19-46,45-32(49)52-7)27-18-55-31(38)44-27;1-31-21(30)27-22(19-12-32-20(23)26-19)7-2-8-28(13-22)18-10-25-17(9-15(18)11-29)14-3-5-16(24)6-4-14;1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11/h9-12,15-16,18,20-21H,8,13-14,17,19H2,1-7H3,(H,45,49);3-6,9-10,12,29H,2,7-8,11,13H2,1H3,(H,27,30);7-8H,1-6H3,(H,16,17,18,19).

What are the key properties of tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate?

tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 1606.63 g/mol, XLogP of 15.09, 13 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[[5-[3-(2-chloro-1,3-thiazol-4-yl)-3-(methoxycarbonylamino)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methyl N-[3-(2-chloro-1,3-thiazol-4-yl)-1-[6-(4-fluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 167671333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).