2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C25H30N8O — CID 158926781

IUPAC2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOCCNc1ncc(-c2ccnc(Nc3ccc(CC4CCN(C)CC4)nc3)n2)cc1C#N
InChIInChI=1S/C25H30N8O/c1-33-10-6-18(7-11-33)13-21-3-4-22(17-29-21)31-25-28-8-5-23(32-25)20-14-19(15-26)24(30-16-20)27-9-12-34-2/h3-5,8,14,16-18H,6-7,9-13H2,1-2H3,(H,27,30)(H,28,31,32)
InChIKeyJINUGEMMMUFPNU-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.49
Rot. Bonds9

About 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 158926781) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID158926781
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOCCNc1ncc(-c2ccnc(Nc3ccc(CC4CCN(C)CC4)nc3)n2)cc1C#N
InChIInChI=1S/C25H30N8O/c1-33-10-6-18(7-11-33)13-21-3-4-22(17-29-21)31-25-28-8-5-23(32-25)20-14-19(15-26)24(30-16-20)27-9-12-34-2/h3-5,8,14,16-18H,6-7,9-13H2,1-2H3,(H,27,30)(H,28,31,32)
InChIKeyJINUGEMMMUFPNU-UHFFFAOYSA-N
XLogP3.49
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78322559
2-(cyclopentylamino)-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78323515
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
2-(2-methoxyethylamino)-5-pyridin-4-ylpyridine-3-carbonitrile
CID 70047401
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158792508
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 86580826
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(2-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158310104
3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 130270725

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 158926781) is 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is COCCNc1ncc(-c2ccnc(Nc3ccc(CC4CCN(C)CC4)nc3)n2)cc1C#N.
What is the InChIKey of 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is JINUGEMMMUFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-33-10-6-18(7-11-33)13-21-3-4-22(17-29-21)31-25-28-8-5-23(32-25)20-14-19(15-26)24(30-16-20)27-9-12-34-2/h3-5,8,14,16-18H,6-7,9-13H2,1-2H3,(H,27,30)(H,28,31,32).
What are the key properties of 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158926781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).