[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

C30H30N6O4 — CID 135238553

About [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 135238553) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 135238553
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)[C@@H](N)[C@@H](C)CC)c1
• InChI: InChI=1S/C30H30N6O4/c1-5-18(3)28(32)30(38)40-17-36-16-26(19-7-8-33-23(9-19)14-31)25-12-21(15-34-29(25)36)20-10-22(35-27(37)6-2)13-24(11-20)39-4/h6-13,15-16,18,28H,2,5,17,32H2,1,3-4H3,(H,35,37)/t18-,28-/m0/s1
• InChIKey: GYDBULHFDSASGC-JMQGSBJISA-N
• XLogP: 4.64
• TPSA: 145.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 135238553) is [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)[C@@H](N)[C@@H](C)CC)c1.

What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is GYDBULHFDSASGC-JMQGSBJISA-N. The full InChI is InChI=1S/C30H30N6O4/c1-5-18(3)28(32)30(38)40-17-36-16-26(19-7-8-33-23(9-19)14-31)25-12-21(15-34-29(25)36)20-10-22(35-27(37)6-2)13-24(11-20)39-4/h6-13,15-16,18,28H,2,5,17,32H2,1,3-4H3,(H,35,37)/t18-,28-/m0/s1.

What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 538.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 135238553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).