N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C35H49N9O13 — CID 170102005

About N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 170102005) has the molecular formula C35H49N9O13 and a molecular weight of 803.83 g/mol. Its IUPAC name is N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 170102005
• Molecular Formula: C35H49N9O13
• Molecular Weight: 803.83 g/mol
• Exact Mass: 803.34
• IUPAC Name: N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)N2CCN(C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C35H49N9O13/c1-17-5-8-43(22(47)4-7-36)14-20(17)40(3)30-19-6-9-44(31(19)38-16-37-30)35(54)42-12-10-41(11-13-42)32(52)29-26(50)25(49)27(51)34(57-29)56-28-23(39-18(2)46)33(53)55-21(15-45)24(28)48/h6,9,16-17,20-21,23-29,33-34,45,48-51,53H,4-5,8,10-15H2,1-3H3,(H,39,46)/t17-,20+,21?,23?,24?,25?,26?,27?,28?,29?,33?,34?/m1/s1
• InChIKey: WLHBPQUBKAJKQE-JWFNXUFBSA-N
• XLogP: -4.10
• TPSA: 296.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.83
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 170102005) is N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)N2CCN(C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)CC2)C(O)C(O)C1O.

What is the InChIKey of N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is WLHBPQUBKAJKQE-JWFNXUFBSA-N. The full InChI is InChI=1S/C35H49N9O13/c1-17-5-8-43(22(47)4-7-36)14-20(17)40(3)30-19-6-9-44(31(19)38-16-37-30)35(54)42-12-10-41(11-13-42)32(52)29-26(50)25(49)27(51)34(57-29)56-28-23(39-18(2)46)33(53)55-21(15-45)24(28)48/h6,9,16-17,20-21,23-29,33-34,45,48-51,53H,4-5,8,10-15H2,1-3H3,(H,39,46)/t17-,20+,21?,23?,24?,25?,26?,27?,28?,29?,33?,34?/m1/s1.

What are the key properties of N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 803.83 g/mol, XLogP of -4.10, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carbonyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 170102005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).