2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C28H35N9O4 — CID 136966187

IUPAC2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H35N9O4/c1-4-6-21-23-24(36(3)34-21)27(39)33-25(32-23)20-13-19(7-8-22(20)41-5-2)29-14-17-9-11-37(12-10-17)28-30-15-18(16-31-28)26(38)35-40/h7-8,13,15-17,29,40H,4-6,9-12,14H2,1-3H3,(H,35,38)(H,32,33,39)
InChIKeyVAGXJSNOXOLDAD-UHFFFAOYSA-N
MW561.65 g/mol
LogP2.91
Rot. Bonds10

About 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 136966187) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID136966187
Molecular FormulaC28H35N9O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H35N9O4/c1-4-6-21-23-24(36(3)34-21)27(39)33-25(32-23)20-13-19(7-8-22(20)41-5-2)29-14-17-9-11-37(12-10-17)28-30-15-18(16-31-28)26(38)35-40/h7-8,13,15-17,29,40H,4-6,9-12,14H2,1-3H3,(H,35,38)(H,32,33,39)
InChIKeyVAGXJSNOXOLDAD-UHFFFAOYSA-N
XLogP2.91
TPSA163.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide 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 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 136966187) is 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12.
What is the InChIKey of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is VAGXJSNOXOLDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-4-6-21-23-24(36(3)34-21)27(39)33-25(32-23)20-13-19(7-8-22(20)41-5-2)29-14-17-9-11-37(12-10-17)28-30-15-18(16-31-28)26(38)35-40/h7-8,13,15-17,29,40H,4-6,9-12,14H2,1-3H3,(H,35,38)(H,32,33,39).
What are the key properties of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 136966187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).