7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C24H29ClN4O2 — CID 90241635

IUPAC7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCCCCc1cn(CC2CCC(C)CC2)c2c(-c3cncc(Cl)c3)nc(C(=O)O)nc12
InChIInChI=1S/C24H29ClN4O2/c1-3-4-5-17-14-29(13-16-8-6-15(2)7-9-16)22-20(17)27-23(24(30)31)28-21(22)18-10-19(25)12-26-11-18/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,31)
InChIKeyOCKYZVILHZKUSI-UHFFFAOYSA-N
MW440.98 g/mol
LogP6.01
Rot. Bonds7

About 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 90241635) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID90241635
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCCCCc1cn(CC2CCC(C)CC2)c2c(-c3cncc(Cl)c3)nc(C(=O)O)nc12
InChIInChI=1S/C24H29ClN4O2/c1-3-4-5-17-14-29(13-16-8-6-15(2)7-9-16)22-20(17)27-23(24(30)31)28-21(22)18-10-19(25)12-26-11-18/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,31)
InChIKeyOCKYZVILHZKUSI-UHFFFAOYSA-N
XLogP6.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 90241635) is 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is CCCCc1cn(CC2CCC(C)CC2)c2c(-c3cncc(Cl)c3)nc(C(=O)O)nc12.
What is the InChIKey of 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is OCKYZVILHZKUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-3-4-5-17-14-29(13-16-8-6-15(2)7-9-16)22-20(17)27-23(24(30)31)28-21(22)18-10-19(25)12-26-11-18/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,31).
What are the key properties of 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 440.98 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90241635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).