4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

C29H31N5O2 — CID 91011804

IUPAC4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2C2CCCCC2)c[nH]1
InChIInChI=1S/C29H31N5O2/c35-26-14-8-7-11-21(26)15-16-30-28(36)25-17-22(18-31-25)27-24(20-9-3-1-4-10-20)19-32-29(34-27)33-23-12-5-2-6-13-23/h2,5-8,11-14,17-20,31,35H,1,3-4,9-10,15-16H2,(H,30,36)(H,32,33,34)
InChIKeyZZJVVITVUSBSDF-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.94
Rot. Bonds8

About 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 91011804) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID91011804
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2C2CCCCC2)c[nH]1
InChIInChI=1S/C29H31N5O2/c35-26-14-8-7-11-21(26)15-16-30-28(36)25-17-22(18-31-25)27-24(20-9-3-1-4-10-20)19-32-29(34-27)33-23-12-5-2-6-13-23/h2,5-8,11-14,17-20,31,35H,1,3-4,9-10,15-16H2,(H,30,36)(H,32,33,34)
InChIKeyZZJVVITVUSBSDF-UHFFFAOYSA-N
XLogP5.94
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 91011804) is 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCc1ccccc1O)c1cc(-c2nc(Nc3ccccc3)ncc2C2CCCCC2)c[nH]1.
What is the InChIKey of 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZZJVVITVUSBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c35-26-14-8-7-11-21(26)15-16-30-28(36)25-17-22(18-31-25)27-24(20-9-3-1-4-10-20)19-32-29(34-27)33-23-12-5-2-6-13-23/h2,5-8,11-14,17-20,31,35H,1,3-4,9-10,15-16H2,(H,30,36)(H,32,33,34).
What are the key properties of 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-5-cyclohexylpyrimidin-4-yl)-N-[2-(2-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91011804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).