5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide

C22H18ClN5O — CID 66571196

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18ClN5O/c1-13-7-8-14(23)11-16(13)20-17(21(29)26-15-5-3-2-4-6-15)12-19(27-20)18-9-10-25-22(24)28-18/h2-12,27H,1H3,(H,26,29)(H2,24,25,28)
InChIKeyAOBREUVPEFZVPG-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.94
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 66571196) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
PubChem CID66571196
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18ClN5O/c1-13-7-8-14(23)11-16(13)20-17(21(29)26-15-5-3-2-4-6-15)12-19(27-20)18-9-10-25-22(24)28-18/h2-12,27H,1H3,(H,26,29)(H2,24,25,28)
InChIKeyAOBREUVPEFZVPG-UHFFFAOYSA-N
XLogP4.94
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide (CID 66571196) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is AOBREUVPEFZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-13-7-8-14(23)11-16(13)20-17(21(29)26-15-5-3-2-4-6-15)12-19(27-20)18-9-10-25-22(24)28-18/h2-12,27H,1H3,(H,26,29)(H2,24,25,28).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).