N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C23H32N8O2 — CID 166946655

About N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 166946655) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 166946655
• Molecular Formula: C23H32N8O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.26
• IUPAC Name: N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NC1CCCCC1N
• InChI: InChI=1S/C23H32N8O2/c1-15-8-11-30(20(32)7-10-24)13-19(15)29(2)21-16-9-12-31(22(16)27-14-26-21)23(33)28-18-6-4-3-5-17(18)25/h9,12,14-15,17-19H,3-8,11,13,25H2,1-2H3,(H,28,33)/t15-,17?,18?,19+/m1/s1
• InChIKey: PJWFGVDCRXMOGT-HJZRJOMTSA-N
• XLogP: 1.85
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 166946655) is N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NC1CCCCC1N.

What is the InChIKey of N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is PJWFGVDCRXMOGT-HJZRJOMTSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-15-8-11-30(20(32)7-10-24)13-19(15)29(2)21-16-9-12-31(22(16)27-14-26-21)23(33)28-18-6-4-3-5-17(18)25/h9,12,14-15,17-19H,3-8,11,13,25H2,1-2H3,(H,28,33)/t15-,17?,18?,19+/m1/s1.

What are the key properties of N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166946655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).