7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C29H32N8O — CID 142523811

IUPAC7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C=O)c4n3)c3cccnc32)CC1
InChIInChI=1S/C29H32N8O/c1-33-11-13-35(14-12-33)15-16-36-20-25(24-9-6-10-30-29(24)36)26-17-27(34(2)19-22-7-4-3-5-8-22)37-28(32-26)23(21-38)18-31-37/h3-10,17-18,20-21H,11-16,19H2,1-2H3
InChIKeySKEDJOOSEIUZSA-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.44
Rot. Bonds8

About 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 142523811) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID142523811
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C=O)c4n3)c3cccnc32)CC1
InChIInChI=1S/C29H32N8O/c1-33-11-13-35(14-12-33)15-16-36-20-25(24-9-6-10-30-29(24)36)26-17-27(34(2)19-22-7-4-3-5-8-22)37-28(32-26)23(21-38)18-31-37/h3-10,17-18,20-21H,11-16,19H2,1-2H3
InChIKeySKEDJOOSEIUZSA-UHFFFAOYSA-N
XLogP3.44
TPSA74.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 142523811) is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C=O)c4n3)c3cccnc32)CC1.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is SKEDJOOSEIUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-33-11-13-35(14-12-33)15-16-36-20-25(24-9-6-10-30-29(24)36)26-17-27(34(2)19-22-7-4-3-5-8-22)37-28(32-26)23(21-38)18-31-37/h3-10,17-18,20-21H,11-16,19H2,1-2H3.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 508.63 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 142523811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).