2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C25H26N6O — CID 52907257

IUPAC2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H26N6O/c1-17-14-23(30-25(27-17)31-12-4-5-13-31)28-19-8-10-20(11-9-19)29-24(32)15-18-16-26-22-7-3-2-6-21(18)22/h2-3,6-11,14,16,26H,4-5,12-13,15H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyTVBYEFVHIHWGQB-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.79
Rot. Bonds6

About 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 52907257) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID52907257
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H26N6O/c1-17-14-23(30-25(27-17)31-12-4-5-13-31)28-19-8-10-20(11-9-19)29-24(32)15-18-16-26-22-7-3-2-6-21(18)22/h2-3,6-11,14,16,26H,4-5,12-13,15H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyTVBYEFVHIHWGQB-UHFFFAOYSA-N
XLogP4.79
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 52907257) is 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is TVBYEFVHIHWGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-17-14-23(30-25(27-17)31-12-4-5-13-31)28-19-8-10-20(11-9-19)29-24(32)15-18-16-26-22-7-3-2-6-21(18)22/h2-3,6-11,14,16,26H,4-5,12-13,15H2,1H3,(H,29,32)(H,27,28,30).
What are the key properties of 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 52907257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).