2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

C24H23N5O — CID 70977064

IUPAC2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C24H23N5O/c1-16(19-5-4-6-21(13-19)30-12-10-25)26-24-15-22(27-17(2)28-24)20-8-7-18-9-11-29(3)23(18)14-20/h4-9,11,13-16H,12H2,1-3H3,(H,26,27,28)
InChIKeyUUDLTYHJTOXXNX-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (PubChem CID 70977064) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
PubChem CID70977064
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C24H23N5O/c1-16(19-5-4-6-21(13-19)30-12-10-25)26-24-15-22(27-17(2)28-24)20-8-7-18-9-11-29(3)23(18)14-20/h4-9,11,13-16H,12H2,1-3H3,(H,26,27,28)
InChIKeyUUDLTYHJTOXXNX-UHFFFAOYSA-N
XLogP5.02
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 123766081
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 175362575
6-(3-methoxy-4-methylphenyl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977939
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 123808204
6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 175181050
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127035529
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689360

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (CID 70977064) is 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is Cc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1.
What is the InChIKey of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The InChIKey is UUDLTYHJTOXXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-16(19-5-4-6-21(13-19)30-12-10-25)26-24-15-22(27-17(2)28-24)20-8-7-18-9-11-29(3)23(18)14-20/h4-9,11,13-16H,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 70977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).