N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

C30H32N8O — CID 137040746

IUPACN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H32N8O/c1-37-9-11-38(12-10-37)27-8-4-7-25-23(27)15-26(34-25)28-24-14-21(17-32-29(24)36-35-28)20-13-22(18-31-16-20)33-30(39)19-5-2-3-6-19/h4,7-8,13-19,34H,2-3,5-6,9-12H2,1H3,(H,33,39)(H,32,35,36)
InChIKeyXYCDIUXTJMTSFO-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.05
Rot. Bonds5

About N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 137040746) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID137040746
Molecular FormulaC30H32N8O
Molecular Weight520.64 g/mol
Exact Mass520.27
IUPAC NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H32N8O/c1-37-9-11-38(12-10-37)27-8-4-7-25-23(27)15-26(34-25)28-24-14-21(17-32-29(24)36-35-28)20-13-22(18-31-16-20)33-30(39)19-5-2-3-6-19/h4,7-8,13-19,34H,2-3,5-6,9-12H2,1H3,(H,33,39)(H,32,35,36)
InChIKeyXYCDIUXTJMTSFO-UHFFFAOYSA-N
XLogP5.05
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137041256
2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041769
N-[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137040727
3-methyl-N-[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137041700
N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 137087767
cyclopentyl-[[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137284328
N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137040957
N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137041335
N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 90078651
N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137102715
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137310881
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137112904

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 137040746) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)CC1.
What is the InChIKey of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is XYCDIUXTJMTSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O/c1-37-9-11-38(12-10-37)27-8-4-7-25-23(27)15-26(34-25)28-24-14-21(17-32-29(24)36-35-28)20-13-22(18-31-16-20)33-30(39)19-5-2-3-6-19/h4,7-8,13-19,34H,2-3,5-6,9-12H2,1H3,(H,33,39)(H,32,35,36).
What are the key properties of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 520.64 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 137040746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).