5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile

C20H23N7O2 — CID 78116730

IUPAC5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(OC3CCNC3)n2)ncc1C#CC(C)(C)O
InChIInChI=1S/C20H23N7O2/c1-20(2,28)6-4-13-10-25-17(8-15(13)22-3)26-18-12-24-16(9-21)19(27-18)29-14-5-7-23-11-14/h8,10,12,14,23,28H,5,7,11H2,1-3H3,(H2,22,25,26,27)
InChIKeyBRNWLHZAXFTSIC-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.39
Rot. Bonds5

About 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile (PubChem CID 78116730) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile
PubChem CID78116730
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(OC3CCNC3)n2)ncc1C#CC(C)(C)O
InChIInChI=1S/C20H23N7O2/c1-20(2,28)6-4-13-10-25-17(8-15(13)22-3)26-18-12-24-16(9-21)19(27-18)29-14-5-7-23-11-14/h8,10,12,14,23,28H,5,7,11H2,1-3H3,(H2,22,25,26,27)
InChIKeyBRNWLHZAXFTSIC-UHFFFAOYSA-N
XLogP1.39
TPSA128.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile (CID 78116730) is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile is CNc1cc(Nc2cnc(C#N)c(OC3CCNC3)n2)ncc1C#CC(C)(C)O.
What is the InChIKey of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile?
The InChIKey is BRNWLHZAXFTSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-20(2,28)6-4-13-10-25-17(8-15(13)22-3)26-18-12-24-16(9-21)19(27-18)29-14-5-7-23-11-14/h8,10,12,14,23,28H,5,7,11H2,1-3H3,(H2,22,25,26,27).
What are the key properties of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile?
5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile has a molecular weight of 393.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]-3-pyrrolidin-3-yloxypyrazine-2-carbonitrile is sourced from PubChem (CID 78116730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).