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

C30H33N9O — CID 137033910

IUPACN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H33N9O/c1-38-9-11-39(12-10-38)29-23-15-26(35-24(23)7-8-32-29)28-22-14-25(33-18-27(22)36-37-28)20-13-21(17-31-16-20)34-30(40)19-5-3-2-4-6-19/h7-8,13-19,35H,2-6,9-12H2,1H3,(H,34,40)(H,36,37)
InChIKeyAUAISHIWOQUSGC-UHFFFAOYSA-N
MW535.66 g/mol
LogP4.83
Rot. Bonds5

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137033910) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137033910
Molecular FormulaC30H33N9O
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C30H33N9O/c1-38-9-11-39(12-10-38)29-23-15-26(35-24(23)7-8-32-29)28-22-14-25(33-18-27(22)36-37-28)20-13-21(17-31-16-20)34-30(40)19-5-3-2-4-6-19/h7-8,13-19,35H,2-6,9-12H2,1H3,(H,34,40)(H,36,37)
InChIKeyAUAISHIWOQUSGC-UHFFFAOYSA-N
XLogP4.83
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137033910) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1.
What is the InChIKey of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is AUAISHIWOQUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c1-38-9-11-39(12-10-38)29-23-15-26(35-24(23)7-8-32-29)28-22-14-25(33-18-27(22)36-37-28)20-13-21(17-31-16-20)34-30(40)19-5-3-2-4-6-19/h7-8,13-19,35H,2-6,9-12H2,1H3,(H,34,40)(H,36,37).
What are the key properties of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 535.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137033910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).