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

C23H20ClN5O — CID 66571255

IUPAC5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H20ClN5O/c1-14-7-8-16(24)11-17(14)21-18(22(30)27-13-15-5-3-2-4-6-15)12-20(28-21)19-9-10-26-23(25)29-19/h2-12,28H,13H2,1H3,(H,27,30)(H2,25,26,29)
InChIKeySTEACKYPSKNGJJ-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.61
Rot. Bonds5

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

5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 66571255) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID66571255
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H20ClN5O/c1-14-7-8-16(24)11-17(14)21-18(22(30)27-13-15-5-3-2-4-6-15)12-20(28-21)19-9-10-26-23(25)29-19/h2-12,28H,13H2,1H3,(H,27,30)(H2,25,26,29)
InChIKeySTEACKYPSKNGJJ-UHFFFAOYSA-N
XLogP4.61
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.61
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)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 66571255) is 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is STEACKYPSKNGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-14-7-8-16(24)11-17(14)21-18(22(30)27-13-15-5-3-2-4-6-15)12-20(28-21)19-9-10-26-23(25)29-19/h2-12,28H,13H2,1H3,(H,27,30)(H2,25,26,29).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 4.61, 5 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)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).