N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide

C21H21N5O3S — CID 135415142

IUPACN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H21N5O3S/c1-4-9-29-15-8-7-13(22-20(27)16-6-5-10-30-16)11-14(15)18-23-19-17(21(28)24-18)12(2)25-26(19)3/h5-8,10-11H,4,9H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyQESAZZJJPJGKDO-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.73
Rot. Bonds6

About N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide

N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide (PubChem CID 135415142) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide
PubChem CID135415142
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H21N5O3S/c1-4-9-29-15-8-7-13(22-20(27)16-6-5-10-30-16)11-14(15)18-23-19-17(21(28)24-18)12(2)25-26(19)3/h5-8,10-11H,4,9H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyQESAZZJJPJGKDO-UHFFFAOYSA-N
XLogP3.73
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide (CID 135415142) is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide is CCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide?
The InChIKey is QESAZZJJPJGKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-9-29-15-8-7-13(22-20(27)16-6-5-10-30-16)11-14(15)18-23-19-17(21(28)24-18)12(2)25-26(19)3/h5-8,10-11H,4,9H2,1-3H3,(H,22,27)(H,23,24,28).
What are the key properties of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide?
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 135415142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).