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

C21H26N6O3 — CID 139700762

IUPACN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCCC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-4-30-16-9-8-14(22-21(29)27-10-6-5-7-11-27)12-15(16)18-23-19-17(20(28)24-18)13(2)25-26(19)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,29)(H,23,24,28)
InChIKeyCNFKOVHXYJBMLX-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.05
Rot. Bonds4

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

N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide (PubChem CID 139700762) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
PubChem CID139700762
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCCC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-4-30-16-9-8-14(22-21(29)27-10-6-5-7-11-27)12-15(16)18-23-19-17(20(28)24-18)13(2)25-26(19)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,29)(H,23,24,28)
InChIKeyCNFKOVHXYJBMLX-UHFFFAOYSA-N
XLogP3.05
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]carbamate
CID 139700751
[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea
CID 135503843
N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
CID 143842574
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587
N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
CID 143842562
N-(4-ethoxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 118011626
methyl 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]cyclobutane-1-carboxylate
CID 163397443
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522

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-ethoxyphenyl]piperidine-1-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide (CID 139700762) is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCCCC2)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-ethoxyphenyl]piperidine-1-carboxamide?
The InChIKey is CNFKOVHXYJBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-4-30-16-9-8-14(22-21(29)27-10-6-5-7-11-27)12-15(16)18-23-19-17(20(28)24-18)13(2)25-26(19)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,29)(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-ethoxyphenyl]piperidine-1-carboxamide?
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-ethoxyphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 139700762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).