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

C27H33N9O4 — CID 136959550

IUPAC2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H33N9O4/c1-4-6-20-22-23(35(3)33-20)26(38)32-24(31-22)19-13-18(7-8-21(19)40-5-2)30-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)34-39/h7-8,13-15,17,30,39H,4-6,9-12H2,1-3H3,(H,34,37)(H,31,32,38)
InChIKeyHHVZIHMMVKGUNH-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.66
Rot. Bonds9

About 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 136959550) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 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]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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID136959550
Molecular FormulaC27H33N9O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H33N9O4/c1-4-6-20-22-23(35(3)33-20)26(38)32-24(31-22)19-13-18(7-8-21(19)40-5-2)30-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)34-39/h7-8,13-15,17,30,39H,4-6,9-12H2,1-3H3,(H,34,37)(H,31,32,38)
InChIKeyHHVZIHMMVKGUNH-UHFFFAOYSA-N
XLogP2.66
TPSA163.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 52.66
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'}

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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]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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 136959550) is 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]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]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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NC4CCN(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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is HHVZIHMMVKGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-4-6-20-22-23(35(3)33-20)26(38)32-24(31-22)19-13-18(7-8-21(19)40-5-2)30-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)34-39/h7-8,13-15,17,30,39H,4-6,9-12H2,1-3H3,(H,34,37)(H,31,32,38).
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]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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 2.66, 9 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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 136959550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).