4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide

C24H31N5O3 — CID 144690240

IUPAC4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CCC(C(N)=O)CC4)ccc3OC)nc12
InChIInChI=1S/C24H31N5O3/c1-4-5-18-20-21(29(2)28-18)24(31)27-23(26-20)17-13-15(8-11-19(17)32-3)12-14-6-9-16(10-7-14)22(25)30/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3,(H2,25,30)(H,26,27,31)
InChIKeyJKUAAZFABJOQPD-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.12
Rot. Bonds7

About 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide

4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 144690240) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID144690240
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CCC(C(N)=O)CC4)ccc3OC)nc12
InChIInChI=1S/C24H31N5O3/c1-4-5-18-20-21(29(2)28-18)24(31)27-23(26-20)17-13-15(8-11-19(17)32-3)12-14-6-9-16(10-7-14)22(25)30/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3,(H2,25,30)(H,26,27,31)
InChIKeyJKUAAZFABJOQPD-UHFFFAOYSA-N
XLogP3.12
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide
CID 137143394
4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
CID 136985293
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136969652
2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 137289866
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
CID 137176935
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid
CID 136959532
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide (CID 144690240) is 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CCC(C(N)=O)CC4)ccc3OC)nc12.
What is the InChIKey of 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is JKUAAZFABJOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-4-5-18-20-21(29(2)28-18)24(31)27-23(26-20)17-13-15(8-11-19(17)32-3)12-14-6-9-16(10-7-14)22(25)30/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3,(H2,25,30)(H,26,27,31).
What are the key properties of 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144690240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).