2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

C26H27N7O2 — CID 18409662

IUPAC2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1cnc(N)nc1N
InChIInChI=1S/C26H27N7O2/c1-26(11-17-12-29-21-8-4-3-7-20(17)21,24(34)30-13-18-14-31-25(28)33-23(18)27)32-15-19-10-16-6-2-5-9-22(16)35-19/h2-10,12,14,29,32H,11,13,15H2,1H3,(H,30,34)(H4,27,28,31,33)
InChIKeyIAFVLOJMDACWOC-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.28
Rot. Bonds8

About 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 18409662) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
PubChem CID18409662
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1cnc(N)nc1N
InChIInChI=1S/C26H27N7O2/c1-26(11-17-12-29-21-8-4-3-7-20(17)21,24(34)30-13-18-14-31-25(28)33-23(18)27)32-15-19-10-16-6-2-5-9-22(16)35-19/h2-10,12,14,29,32H,11,13,15H2,1H3,(H,30,34)(H4,27,28,31,33)
InChIKeyIAFVLOJMDACWOC-UHFFFAOYSA-N
XLogP3.28
TPSA147.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 18409662) is 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is CC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1cnc(N)nc1N.
What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is IAFVLOJMDACWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-26(11-17-12-29-21-8-4-3-7-20(17)21,24(34)30-13-18-14-31-25(28)33-23(18)27)32-15-19-10-16-6-2-5-9-22(16)35-19/h2-10,12,14,29,32H,11,13,15H2,1H3,(H,30,34)(H4,27,28,31,33).
What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 469.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 18409662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).