3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile

C23H25FN6O3 — CID 138569228

IUPAC3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O3/c1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32/h4-9,11-12,14,20,31-32H,13H2,1-3H3,(H2,27,28,29,30)
InChIKeyJLWKZZZYDXNOTO-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.84
Rot. Bonds9

About 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile

3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile (PubChem CID 138569228) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile
PubChem CID138569228
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O3/c1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32/h4-9,11-12,14,20,31-32H,13H2,1-3H3,(H2,27,28,29,30)
InChIKeyJLWKZZZYDXNOTO-UHFFFAOYSA-N
XLogP3.84
TPSA136.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile with MolForge

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Related Compounds

5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
2-amino-1-[4-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-en-1-ol
CID 89127958
4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 25069699
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile (CID 138569228) is 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile is CC(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1.
What is the InChIKey of 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile?
The InChIKey is JLWKZZZYDXNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32/h4-9,11-12,14,20,31-32H,13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile?
3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile has a molecular weight of 452.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 138569228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).