4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C25H32ClN5O3 — CID 23498990

IUPAC4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(OCC)c(Cl)c3)nc(C3CCC(C(=O)O)CC3)nc12
InChIInChI=1S/C25H32ClN5O3/c1-4-6-19-21-22(31(3)30-19)24(27-14-15-7-12-20(34-5-2)18(26)13-15)29-23(28-21)16-8-10-17(11-9-16)25(32)33/h7,12-13,16-17H,4-6,8-11,14H2,1-3H3,(H,32,33)(H,27,28,29)
InChIKeyWLIGGUBBGBXDPN-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.34
Rot. Bonds9

About 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 23498990) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID23498990
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(OCC)c(Cl)c3)nc(C3CCC(C(=O)O)CC3)nc12
InChIInChI=1S/C25H32ClN5O3/c1-4-6-19-21-22(31(3)30-19)24(27-14-15-7-12-20(34-5-2)18(26)13-15)29-23(28-21)16-8-10-17(11-9-16)25(32)33/h7,12-13,16-17H,4-6,8-11,14H2,1-3H3,(H,32,33)(H,27,28,29)
InChIKeyWLIGGUBBGBXDPN-UHFFFAOYSA-N
XLogP5.34
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 23498990) is 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CCCc1nn(C)c2c(NCc3ccc(OCC)c(Cl)c3)nc(C3CCC(C(=O)O)CC3)nc12.
What is the InChIKey of 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WLIGGUBBGBXDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-4-6-19-21-22(31(3)30-19)24(27-14-15-7-12-20(34-5-2)18(26)13-15)29-23(28-21)16-8-10-17(11-9-16)25(32)33/h7,12-13,16-17H,4-6,8-11,14H2,1-3H3,(H,32,33)(H,27,28,29).
What are the key properties of 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 486.02 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23498990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).