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

C25H28N6O5S — CID 135522526

IUPACN-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H28N6O5S/c1-5-7-20-22-23(31(4)29-20)25(33)28-24(27-22)19-14-18(12-13-21(19)36-6-2)37(34,35)30-17-10-8-16(9-11-17)26-15(3)32/h8-14,30H,5-7H2,1-4H3,(H,26,32)(H,27,28,33)
InChIKeyPUGVITRSNNRNRD-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.43
Rot. Bonds9

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

N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide (PubChem CID 135522526) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide
PubChem CID135522526
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC NameN-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H28N6O5S/c1-5-7-20-22-23(31(4)29-20)25(33)28-24(27-22)19-14-18(12-13-21(19)36-6-2)37(34,35)30-17-10-8-16(9-11-17)26-15(3)32/h8-14,30H,5-7H2,1-4H3,(H,26,32)(H,27,28,33)
InChIKeyPUGVITRSNNRNRD-UHFFFAOYSA-N
XLogP3.43
TPSA148.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide (CID 135522526) is N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc3OCC)nc12.
What is the InChIKey of N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide?
The InChIKey is PUGVITRSNNRNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-5-7-20-22-23(31(4)29-20)25(33)28-24(27-22)19-14-18(12-13-21(19)36-6-2)37(34,35)30-17-10-8-16(9-11-17)26-15(3)32/h8-14,30H,5-7H2,1-4H3,(H,26,32)(H,27,28,33).
What are the key properties of N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide?
N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide has a molecular weight of 524.60 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 135522526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).