2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide

C27H30N10O2 — CID 155254053

About 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide

2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 155254053) has the molecular formula C27H30N10O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 155254053
• Molecular Formula: C27H30N10O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CN(C(=O)CC#N)C1CCN(c2nccc(-c3cnc4[nH]ccc4c3NC3CCCN(C(=O)CC#N)C3)n2)C1
• InChI: InChI=1S/C27H30N10O2/c1-35(23(38)4-9-28)19-8-14-37(17-19)27-31-12-7-22(34-27)21-15-32-26-20(6-11-30-26)25(21)33-18-3-2-13-36(16-18)24(39)5-10-29/h6-7,11-12,15,18-19H,2-5,8,13-14,16-17H2,1H3,(H2,30,32,33)
• InChIKey: XUPIDAIQYPEGMT-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 157.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide (CID 155254053) is 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide is CN(C(=O)CC#N)C1CCN(c2nccc(-c3cnc4[nH]ccc4c3NC3CCCN(C(=O)CC#N)C3)n2)C1.

What is the InChIKey of 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is XUPIDAIQYPEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2/c1-35(23(38)4-9-28)19-8-14-37(17-19)27-31-12-7-22(34-27)21-15-32-26-20(6-11-30-26)25(21)33-18-3-2-13-36(16-18)24(39)5-10-29/h6-7,11-12,15,18-19H,2-5,8,13-14,16-17H2,1H3,(H2,30,32,33).

What are the key properties of 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 526.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155254053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).