N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C30H33Cl2N7O2 — CID 158516656

About N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158516656) has the molecular formula C30H33Cl2N7O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158516656
• Molecular Formula: C30H33Cl2N7O2
• Molecular Weight: 594.55 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C30H33Cl2N7O2/c1-38-10-12-39(13-11-38)23-4-5-24(27(18-23)33-21-8-14-41-15-9-21)30(40)35-29-28-26(36-37-29)7-3-22(34-28)17-19-16-20(31)2-6-25(19)32/h2-7,16,18,21,33H,8-15,17H2,1H3,(H2,35,36,37,40)
• InChIKey: PAVILKBGCVIFAZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 158516656) is N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is PAVILKBGCVIFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O2/c1-38-10-12-39(13-11-38)23-4-5-24(27(18-23)33-21-8-14-41-15-9-21)30(40)35-29-28-26(36-37-29)7-3-22(34-28)17-19-16-20(31)2-6-25(19)32/h2-7,16,18,21,33H,8-15,17H2,1H3,(H2,35,36,37,40).

What are the key properties of N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 594.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).