6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride

C61H67Cl3N12O8 — CID 161281746

About 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride

6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride (PubChem CID 161281746) has the molecular formula C61H67Cl3N12O8 and a molecular weight of 1202.64 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride
• PubChem CID: 161281746
• Molecular Formula: C61H67Cl3N12O8
• Molecular Weight: 1202.64 g/mol
• Exact Mass: 1200.43
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride
• SMILES: CCOc1cccc(Oc2nc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1.CCOc1cccc(Oc2nc3c(C#N)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1.Cl
• InChI: InChI=1S/C33H37ClN6O5.C28H29ClN6O3.ClH/c1-6-43-23-13-9-14-24(17-23)44-31-37-27-25(18-35)29(39-16-10-12-22(20-39)36-32(42)45-33(2,3)4)40(28(27)30(41)38(31)5)19-21-11-7-8-15-26(21)34;1-3-37-20-10-6-11-21(14-20)38-28-32-24-22(15-30)26(34-13-7-9-19(31)17-34)35(25(24)27(36)33(28)2)16-18-8-4-5-12-23(18)29;/h7-9,11,13-15,17,22H,6,10,12,16,19-20H2,1-5H3,(H,36,42);4-6,8,10-12,14,19H,3,7,9,13,16-17,31H2,1-2H3;1H/t22-;19-;/m11./s1
• InChIKey: ZIEOVVQLXBHLJR-QOBQULDLSA-N
• XLogP: 10.84
• TPSA: 234.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.64
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride (CID 161281746) is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride is CCOc1cccc(Oc2nc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1.CCOc1cccc(Oc2nc3c(C#N)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1.Cl.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride?

The InChIKey is ZIEOVVQLXBHLJR-QOBQULDLSA-N. The full InChI is InChI=1S/C33H37ClN6O5.C28H29ClN6O3.ClH/c1-6-43-23-13-9-14-24(17-23)44-31-37-27-25(18-35)29(39-16-10-12-22(20-39)36-32(42)45-33(2,3)4)40(28(27)30(41)38(31)5)19-21-11-7-8-15-26(21)34;1-3-37-20-10-6-11-21(14-20)38-28-32-24-22(15-30)26(34-13-7-9-19(31)17-34)35(25(24)27(36)33(28)2)16-18-8-4-5-12-23(18)29;/h7-9,11,13-15,17,22H,6,10,12,16,19-20H2,1-5H3,(H,36,42);4-6,8,10-12,14,19H,3,7,9,13,16-17,31H2,1-2H3;1H/t22-;19-;/m11./s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride?

6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride has a molecular weight of 1202.64 g/mol, XLogP of 10.84, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-2-(3-ethoxyphenoxy)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 161281746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).