2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide

C24H22N6O — CID 174697192

IUPAC2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc2c1CCNC2
InChIInChI=1S/C24H22N6O/c25-23(31)18-6-2-1-5-16(18)19-12-21(20-9-11-28-24(26)30-20)29-22(19)17-7-3-4-14-13-27-10-8-15(14)17/h1-7,9,11-12,27,29H,8,10,13H2,(H2,25,31)(H2,26,28,30)
InChIKeyNBNKBMCSXKIILW-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide

2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide (PubChem CID 174697192) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide.

Molecular Properties

Compound Name2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide
PubChem CID174697192
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc2c1CCNC2
InChIInChI=1S/C24H22N6O/c25-23(31)18-6-2-1-5-16(18)19-12-21(20-9-11-28-24(26)30-20)29-22(19)17-7-3-4-14-13-27-10-8-15(14)17/h1-7,9,11-12,27,29H,8,10,13H2,(H2,25,31)(H2,26,28,30)
InChIKeyNBNKBMCSXKIILW-UHFFFAOYSA-N
XLogP3.13
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide?
The IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide (CID 174697192) is 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide.
What is the SMILES notation for 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide?
The canonical SMILES for 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide is NC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc2c1CCNC2.
What is the InChIKey of 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide?
The InChIKey is NBNKBMCSXKIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c25-23(31)18-6-2-1-5-16(18)19-12-21(20-9-11-28-24(26)30-20)29-22(19)17-7-3-4-14-13-27-10-8-15(14)17/h1-7,9,11-12,27,29H,8,10,13H2,(H2,25,31)(H2,26,28,30).
What are the key properties of 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide?
2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide has a molecular weight of 410.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminopyrimidin-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyrrol-3-yl]benzamide is sourced from PubChem (CID 174697192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).