tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C71H91N23O9 — CID 160910850

About tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 160910850) has the molecular formula C71H91N23O9 and a molecular weight of 1410.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 160910850
• Molecular Formula: C71H91N23O9
• Molecular Weight: 1410.66 g/mol
• Exact Mass: 1409.74
• IUPAC Name: tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• SMILES: C=O.CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)CC1.CN1CCC(Oc2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)CC1.NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(OC5CCCCC5)cc4)c3n2)C1
• InChI: InChI=1S/C26H34N8O4.C22H28N8O2.C22H27N7O2.CH2O/c1-26(2,3)38-25(36)33-12-10-20(11-13-33)37-19-8-6-18(7-9-19)34-23-21(31-32-34)15-28-24(30-23)29-17-5-4-16(14-17)22(27)35;1-29-10-8-18(9-11-29)32-17-6-4-16(5-7-17)30-21-19(27-28-30)13-24-22(26-21)25-15-3-2-14(12-15)20(23)31;23-20(30)14-6-7-15(12-14)25-22-24-13-19-21(26-22)29(28-27-19)16-8-10-18(11-9-16)31-17-4-2-1-3-5-17;1-2/h6-9,15-17,20H,4-5,10-14H2,1-3H3,(H2,27,35)(H,28,29,30);4-7,13-15,18H,2-3,8-12H2,1H3,(H2,23,31)(H,24,25,26);8-11,13-15,17H,1-7,12H2,(H2,23,30)(H,24,25,26);1H2/t16-,17-;2*14-,15-;/m111./s1
• InChIKey: SQTHXGADCVORAE-PNEBHOPRSA-N
• XLogP: 7.61
• TPSA: 412.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.66
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 160910850) is tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is C=O.CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)CC1.CN1CCC(Oc2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)CC1.NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(OC5CCCCC5)cc4)c3n2)C1.

What is the InChIKey of tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is SQTHXGADCVORAE-PNEBHOPRSA-N. The full InChI is InChI=1S/C26H34N8O4.C22H28N8O2.C22H27N7O2.CH2O/c1-26(2,3)38-25(36)33-12-10-20(11-13-33)37-19-8-6-18(7-9-19)34-23-21(31-32-34)15-28-24(30-23)29-17-5-4-16(14-17)22(27)35;1-29-10-8-18(9-11-29)32-17-6-4-16(5-7-17)30-21-19(27-28-30)13-24-22(26-21)25-15-3-2-14(12-15)20(23)31;23-20(30)14-6-7-15(12-14)25-22-24-13-19-21(26-22)29(28-27-19)16-8-10-18(11-9-16)31-17-4-2-1-3-5-17;1-2/h6-9,15-17,20H,4-5,10-14H2,1-3H3,(H2,27,35)(H,28,29,30);4-7,13-15,18H,2-3,8-12H2,1H3,(H2,23,31)(H,24,25,26);8-11,13-15,17H,1-7,12H2,(H2,23,30)(H,24,25,26);1H2/t16-,17-;2*14-,15-;/m111./s1.

What are the key properties of tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 1410.66 g/mol, XLogP of 7.61, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[[(1R,3R)-3-carbamoylcyclopentyl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]piperidine-1-carboxylate;formaldehyde;trans-(1R,3R)-3-[[3-(4-cyclohexyloxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide;trans-(1R,3R)-3-[[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 160910850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).