2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C40H44N14O3 — CID 161062169

About 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 161062169) has the molecular formula C40H44N14O3 and a molecular weight of 768.89 g/mol. Its IUPAC name is 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 161062169
• Molecular Formula: C40H44N14O3
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.37
• IUPAC Name: 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.C[C@H]1CNC[C@@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)C1.N#CCC(=O)O
• InChI: InChI=1S/C20H21N7O.C17H20N6.C3H3NO2/c1-13-8-14(11-27(10-13)18(28)2-5-21)26-19-15-3-7-23-20(15)24-9-16(19)17-4-6-22-12-25-17;1-11-6-12(8-19-7-11)23-16-13-2-5-20-17(13)21-9-14(16)15-3-4-18-10-22-15;4-2-1-3(5)6/h3-4,6-7,9,12-14H,2,8,10-11H2,1H3,(H2,23,24,26);2-5,9-12,19H,6-8H2,1H3,(H2,20,21,23);1H2,(H,5,6)/t13-,14+;11-,12+;/m11./s1
• InChIKey: UDNSEULAZVPMQP-ZXRPXERVSA-N
• XLogP: 5.00
• TPSA: 250.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 161062169) is 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.C[C@H]1CNC[C@@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)C1.N#CCC(=O)O.

What is the InChIKey of 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is UDNSEULAZVPMQP-ZXRPXERVSA-N. The full InChI is InChI=1S/C20H21N7O.C17H20N6.C3H3NO2/c1-13-8-14(11-27(10-13)18(28)2-5-21)26-19-15-3-7-23-20(15)24-9-16(19)17-4-6-22-12-25-17;1-11-6-12(8-19-7-11)23-16-13-2-5-20-17(13)21-9-14(16)15-3-4-18-10-22-15;4-2-1-3(5)6/h3-4,6-7,9,12-14H,2,8,10-11H2,1H3,(H2,23,24,26);2-5,9-12,19H,6-8H2,1H3,(H2,20,21,23);1H2,(H,5,6)/t13-,14+;11-,12+;/m11./s1.

What are the key properties of 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 768.89 g/mol, XLogP of 5.00, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoacetic acid;N-[(3S,5R)-5-methylpiperidin-3-yl]-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 161062169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).