[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

C22H30N8O3 — CID 166681467

IUPAC[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
SMILESCCCCNc1nc(NC(=O)O)nc2cnn(Cc3cnc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H30N8O3/c1-3-4-7-24-20-19-17(27-21(28-20)29-22(31)32)12-26-30(19)13-15-11-25-16(10-18(15)33-2)14-5-8-23-9-6-14/h10-12,14,23H,3-9,13H2,1-2H3,(H,31,32)(H2,24,27,28,29)
InChIKeyFAFISAVILYPCGE-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.05
Rot. Bonds9

About [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (PubChem CID 166681467) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
PubChem CID166681467
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Name[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
SMILESCCCCNc1nc(NC(=O)O)nc2cnn(Cc3cnc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H30N8O3/c1-3-4-7-24-20-19-17(27-21(28-20)29-22(31)32)12-26-30(19)13-15-11-25-16(10-18(15)33-2)14-5-8-23-9-6-14/h10-12,14,23H,3-9,13H2,1-2H3,(H,31,32)(H2,24,27,28,29)
InChIKeyFAFISAVILYPCGE-UHFFFAOYSA-N
XLogP3.05
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The IUPAC name of [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (CID 166681467) is [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is CCCCNc1nc(NC(=O)O)nc2cnn(Cc3cnc(C4CCNCC4)cc3OC)c12.
What is the InChIKey of [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The InChIKey is FAFISAVILYPCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-3-4-7-24-20-19-17(27-21(28-20)29-22(31)32)12-26-30(19)13-15-11-25-16(10-18(15)33-2)14-5-8-23-9-6-14/h10-12,14,23H,3-9,13H2,1-2H3,(H,31,32)(H2,24,27,28,29).
What are the key properties of [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid has a molecular weight of 454.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 166681467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).