3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C29H33N9O — CID 138603117

About 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 138603117) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 138603117
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
• InChI: InChI=1S/C29H33N9O/c1-29(2,3)14-26(39)33-19-11-18(15-30-16-19)22-12-20-24(17-32-22)35-36-27(20)23-13-21-25(5-6-31-28(21)34-23)38-9-7-37(4)8-10-38/h5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,31,34)(H,33,39)(H,35,36)
• InChIKey: VSQIFDILFCGIGL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 138603117) is 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1.

What is the InChIKey of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is VSQIFDILFCGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-29(2,3)14-26(39)33-19-11-18(15-30-16-19)22-12-20-24(17-32-22)35-36-27(20)23-13-21-25(5-6-31-28(21)34-23)38-9-7-37(4)8-10-38/h5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,31,34)(H,33,39)(H,35,36).

What are the key properties of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 523.65 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 138603117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).