5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C20H17ClN6O — CID 89052706

IUPAC5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccnc(Cl)c3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C20H17ClN6O/c21-19-10-15(3-7-24-19)26-20-25-8-5-17(27-20)13-1-2-18(14(9-13)11-22)28-16-4-6-23-12-16/h1-3,5,7-10,16,23H,4,6,12H2,(H,24,25,26,27)/t16-/m1/s1
InChIKeyGAKMPFZOPFPCIS-MRXNPFEDSA-N
MW392.85 g/mol
LogP3.55
Rot. Bonds5

About 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 89052706) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID89052706
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccnc(Cl)c3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C20H17ClN6O/c21-19-10-15(3-7-24-19)26-20-25-8-5-17(27-20)13-1-2-18(14(9-13)11-22)28-16-4-6-23-12-16/h1-3,5,7-10,16,23H,4,6,12H2,(H,24,25,26,27)/t16-/m1/s1
InChIKeyGAKMPFZOPFPCIS-MRXNPFEDSA-N
XLogP3.55
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 118979692
5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114649
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 89052706) is 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc(Nc3ccnc(Cl)c3)n2)ccc1O[C@@H]1CCNC1.
What is the InChIKey of 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is GAKMPFZOPFPCIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-19-10-15(3-7-24-19)26-20-25-8-5-17(27-20)13-1-2-18(14(9-13)11-22)28-16-4-6-23-12-16/h1-3,5,7-10,16,23H,4,6,12H2,(H,24,25,26,27)/t16-/m1/s1.
What are the key properties of 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 392.85 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 89052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).