2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile

C23H26N6O — CID 123442941

IUPAC2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC#N)nc2)ncn1
InChIInChI=1S/C23H26N6O/c1-16(17(2)19-6-4-5-7-21(19)30-3)13-26-23-12-20(28-15-29-23)18-8-9-22(27-14-18)25-11-10-24/h4-9,12,14-17H,11,13H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyHSLJHXGOENCPMH-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.33
Rot. Bonds9

About 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile

2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile (PubChem CID 123442941) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
PubChem CID123442941
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC#N)nc2)ncn1
InChIInChI=1S/C23H26N6O/c1-16(17(2)19-6-4-5-7-21(19)30-3)13-26-23-12-20(28-15-29-23)18-8-9-22(27-14-18)25-11-10-24/h4-9,12,14-17H,11,13H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyHSLJHXGOENCPMH-UHFFFAOYSA-N
XLogP4.33
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
CID 134289238
3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
CID 123446986
6-(2-fluoro-4-pyridinyl)-N-[3-(2-methoxyphenyl)-2-methylbutyl]pyrimidin-4-amine
CID 123594938
2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
CID 123881772
3-methoxy-N-methyl-4-[(2R)-3-methyl-4-[[6-[6-(1H-1,2,4-triazol-5-ylamino)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]benzamide
CID 134288997
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050
N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine
CID 155440050
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
6-(2-fluoro-4-pyridinyl)-N-[(2S)-2-(2-methoxyphenyl)propyl]pyrimidin-4-amine
CID 73213572
N-[2-(2-methoxyphenyl)propyl]-6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-amine
CID 123421438
N-[2-(2-methoxyphenyl)ethyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine
CID 123915678
N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
CID 155439991

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile?
The IUPAC name of 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile (CID 123442941) is 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile?
The canonical SMILES for 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile is COc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC#N)nc2)ncn1.
What is the InChIKey of 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile?
The InChIKey is HSLJHXGOENCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16(17(2)19-6-4-5-7-21(19)30-3)13-26-23-12-20(28-15-29-23)18-8-9-22(27-14-18)25-11-10-24/h4-9,12,14-17H,11,13H2,1-3H3,(H,25,27)(H,26,28,29).
What are the key properties of 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile?
2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile has a molecular weight of 402.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile is sourced from PubChem (CID 123442941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).