2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C44H53N13O6 — CID 169161573

IUPAC2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(N3CCN(C(=O)COCCCCn4cc(-c5ncc(NC(=O)Nc6cnc7ccnn7c6C6CCCC6)cc5C)nn4)CC3)ccc2C1=O
InChIInChI=1S/C44H53N13O6/c1-3-8-37(42(60)47-28-58)56-25-31-22-33(11-12-34(31)43(56)61)53-16-18-54(19-17-53)39(59)27-63-20-7-6-15-55-26-36(51-52-55)40-29(2)21-32(23-46-40)49-44(62)50-35-24-45-38-13-14-48-57(38)41(35)30-9-4-5-10-30/h11-14,21-24,26,28,30,37H,3-10,15-20,25,27H2,1-2H3,(H,47,58,60)(H2,49,50,62)
InChIKeyPYKSDBWHDIDFLG-UHFFFAOYSA-N
MW859.99 g/mol
LogP4.54
Rot. Bonds17

About 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 169161573) has the molecular formula C44H53N13O6 and a molecular weight of 859.99 g/mol. Its IUPAC name is 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID169161573
Molecular FormulaC44H53N13O6
Molecular Weight859.99 g/mol
Exact Mass859.42
IUPAC Name2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(N3CCN(C(=O)COCCCCn4cc(-c5ncc(NC(=O)Nc6cnc7ccnn7c6C6CCCC6)cc5C)nn4)CC3)ccc2C1=O
InChIInChI=1S/C44H53N13O6/c1-3-8-37(42(60)47-28-58)56-25-31-22-33(11-12-34(31)43(56)61)53-16-18-54(19-17-53)39(59)27-63-20-7-6-15-55-26-36(51-52-55)40-29(2)21-32(23-46-40)49-44(62)50-35-24-45-38-13-14-48-57(38)41(35)30-9-4-5-10-30/h11-14,21-24,26,28,30,37H,3-10,15-20,25,27H2,1-2H3,(H,47,58,60)(H2,49,50,62)
InChIKeyPYKSDBWHDIDFLG-UHFFFAOYSA-N
XLogP4.54
TPSA214.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 169161573) is 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2cc(N3CCN(C(=O)COCCCCn4cc(-c5ncc(NC(=O)Nc6cnc7ccnn7c6C6CCCC6)cc5C)nn4)CC3)ccc2C1=O.
What is the InChIKey of 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is PYKSDBWHDIDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N13O6/c1-3-8-37(42(60)47-28-58)56-25-31-22-33(11-12-34(31)43(56)61)53-16-18-54(19-17-53)39(59)27-63-20-7-6-15-55-26-36(51-52-55)40-29(2)21-32(23-46-40)49-44(62)50-35-24-45-38-13-14-48-57(38)41(35)30-9-4-5-10-30/h11-14,21-24,26,28,30,37H,3-10,15-20,25,27H2,1-2H3,(H,47,58,60)(H2,49,50,62).
What are the key properties of 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 859.99 g/mol, XLogP of 4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 169161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).