3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide

C24H29ClN4O2 — CID 46324168

IUPAC3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide
SMILESCc1ccc(Cl)cc1-n1c(C)c(C)c2c(=O)n(CCC(=O)NC3CCCCC3)cnc21
InChIInChI=1S/C24H29ClN4O2/c1-15-9-10-18(25)13-20(15)29-17(3)16(2)22-23(29)26-14-28(24(22)31)12-11-21(30)27-19-7-5-4-6-8-19/h9-10,13-14,19H,4-8,11-12H2,1-3H3,(H,27,30)
InChIKeyAYRAVIKEJAVIGK-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.60
Rot. Bonds5

About 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide

3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide (PubChem CID 46324168) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide
PubChem CID46324168
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide
SMILESCc1ccc(Cl)cc1-n1c(C)c(C)c2c(=O)n(CCC(=O)NC3CCCCC3)cnc21
InChIInChI=1S/C24H29ClN4O2/c1-15-9-10-18(25)13-20(15)29-17(3)16(2)22-23(29)26-14-28(24(22)31)12-11-21(30)27-19-7-5-4-6-8-19/h9-10,13-14,19H,4-8,11-12H2,1-3H3,(H,27,30)
InChIKeyAYRAVIKEJAVIGK-UHFFFAOYSA-N
XLogP4.60
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide (CID 46324168) is 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide is Cc1ccc(Cl)cc1-n1c(C)c(C)c2c(=O)n(CCC(=O)NC3CCCCC3)cnc21.
What is the InChIKey of 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide?
The InChIKey is AYRAVIKEJAVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-15-9-10-18(25)13-20(15)29-17(3)16(2)22-23(29)26-14-28(24(22)31)12-11-21(30)27-19-7-5-4-6-8-19/h9-10,13-14,19H,4-8,11-12H2,1-3H3,(H,27,30).
What are the key properties of 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide?
3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide has a molecular weight of 440.98 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 46324168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).