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

C22H29N7O2 — CID 166946816

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

4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 166946816) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 166946816
• Molecular Formula: C22H29N7O2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.24
• IUPAC Name: 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: C=CCC(C)NC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
• InChI: InChI=1S/C22H29N7O2/c1-5-6-16(3)26-22(31)29-12-9-17-20(24-14-25-21(17)29)27(4)18-13-28(11-8-15(18)2)19(30)7-10-23/h5,9,12,14-16,18H,1,6-8,11,13H2,2-4H3,(H,26,31)/t15-,16?,18+/m1/s1
• InChIKey: PZDGSWOYXCNNPQ-AGPBCMBSSA-N
• XLogP: 2.54
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 166946816) is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide is C=CCC(C)NC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.

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

The InChIKey is PZDGSWOYXCNNPQ-AGPBCMBSSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-5-6-16(3)26-22(31)29-12-9-17-20(24-14-25-21(17)29)27(4)18-13-28(11-8-15(18)2)19(30)7-10-23/h5,9,12,14-16,18H,1,6-8,11,13H2,2-4H3,(H,26,31)/t15-,16?,18+/m1/s1.

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

4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166946816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).