2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C28H29N9O — CID 138627239

About 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 138627239) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 138627239
• Molecular Formula: C28H29N9O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: C=N/C(C)=C\N(C)c1ccnc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C(C)(C)C)c5)cc34)cc12
• InChI: InChI=1S/C28H29N9O/c1-16(29-5)15-37(6)23-7-8-31-25-20(23)11-22(34-25)24-21-10-18(13-32-26(21)36-35-24)17-9-19(14-30-12-17)33-27(38)28(2,3)4/h7-15H,5H2,1-4,6H3,(H,31,34)(H,33,38)(H,32,35,36)/b16-15-
• InChIKey: HRTIIOHZYSJMFX-NXVVXOECSA-N
• XLogP: 5.55
• TPSA: 127.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 138627239) is 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is C=N/C(C)=C\N(C)c1ccnc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C(C)(C)C)c5)cc34)cc12.

What is the InChIKey of 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The InChIKey is HRTIIOHZYSJMFX-NXVVXOECSA-N. The full InChI is InChI=1S/C28H29N9O/c1-16(29-5)15-37(6)23-7-8-31-25-20(23)11-22(34-25)24-21-10-18(13-32-26(21)36-35-24)17-9-19(14-30-12-17)33-27(38)28(2,3)4/h7-15H,5H2,1-4,6H3,(H,31,34)(H,33,38)(H,32,35,36)/b16-15-.

What are the key properties of 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 507.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[5-[3-[4-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138627239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).