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

C27H33N9O6S — CID 136985292

IUPAC2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H33N9O6S/c1-4-6-20-22-23(35(3)32-20)26(38)31-24(30-22)19-13-18(7-8-21(19)42-5-2)43(40,41)34-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)33-39/h7-8,13-15,17,34,39H,4-6,9-12H2,1-3H3,(H,33,37)(H,30,31,38)
InChIKeyRYUAYVJJTOJXBO-UHFFFAOYSA-N
MW611.69 g/mol
LogP1.53
Rot. Bonds10

About 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 136985292) has the molecular formula C27H33N9O6S and a molecular weight of 611.69 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)phenyl]sulfonylamino]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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID136985292
Molecular FormulaC27H33N9O6S
Molecular Weight611.69 g/mol
Exact Mass611.23
IUPAC Name2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H33N9O6S/c1-4-6-20-22-23(35(3)32-20)26(38)31-24(30-22)19-13-18(7-8-21(19)42-5-2)43(40,41)34-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)33-39/h7-8,13-15,17,34,39H,4-6,9-12H2,1-3H3,(H,33,37)(H,30,31,38)
InChIKeyRYUAYVJJTOJXBO-UHFFFAOYSA-N
XLogP1.53
TPSA197.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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)phenyl]sulfonylamino]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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 136985292) is 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]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)phenyl]sulfonylamino]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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is RYUAYVJJTOJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O6S/c1-4-6-20-22-23(35(3)32-20)26(38)31-24(30-22)19-13-18(7-8-21(19)42-5-2)43(40,41)34-17-9-11-36(12-10-17)27-28-14-16(15-29-27)25(37)33-39/h7-8,13-15,17,34,39H,4-6,9-12H2,1-3H3,(H,33,37)(H,30,31,38).
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)phenyl]sulfonylamino]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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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)phenyl]sulfonylamino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 136985292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).