3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile

C40H46N12O2 — CID 155258732

About 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile

3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile (PubChem CID 155258732) has the molecular formula C40H46N12O2 and a molecular weight of 726.89 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile
• PubChem CID: 155258732
• Molecular Formula: C40H46N12O2
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.39
• IUPAC Name: 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile
• SMILES: Cc1coc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(CCC#N)C5)c(-c5ncc(C)o5)cnc43)CN(CCC#N)C2)n1
• InChI: InChI=1S/C40H46N12O2/c1-25-14-29(22-50(19-25)11-4-8-41)48-36-32-7-13-52(38(32)45-18-33(36)39-46-16-27(3)54-39)21-28-15-30(23-51(20-28)12-5-9-42)49-35-31-6-10-43-37(31)44-17-34(35)40-47-26(2)24-53-40/h6-7,10,13,16-18,24-25,28-30H,4-5,11-12,14-15,19-23H2,1-3H3,(H,45,48)(H2,43,44,49)/t25-,28-,29+,30+/m0/s1
• InChIKey: RXEODJRMNJPNSN-CNTBMXMRSA-N
• XLogP: 6.59
• TPSA: 176.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile?

The IUPAC name of 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile (CID 155258732) is 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile?

The canonical SMILES for 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile is Cc1coc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(CCC#N)C5)c(-c5ncc(C)o5)cnc43)CN(CCC#N)C2)n1.

What is the InChIKey of 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile?

The InChIKey is RXEODJRMNJPNSN-CNTBMXMRSA-N. The full InChI is InChI=1S/C40H46N12O2/c1-25-14-29(22-50(19-25)11-4-8-41)48-36-32-7-13-52(38(32)45-18-33(36)39-46-16-27(3)54-39)21-28-15-30(23-51(20-28)12-5-9-42)49-35-31-6-10-43-37(31)44-17-34(35)40-47-26(2)24-53-40/h6-7,10,13,16-18,24-25,28-30H,4-5,11-12,14-15,19-23H2,1-3H3,(H,45,48)(H2,43,44,49)/t25-,28-,29+,30+/m0/s1.

What are the key properties of 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile?

3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile has a molecular weight of 726.89 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(5-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propanenitrile is sourced from PubChem (CID 155258732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).