3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C21H27N7O2 — CID 71461219

IUPAC3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
InChIInChI=1S/C21H27N7O2/c1-14(13-28(5)6)30-20-17(10-22)24-12-19(27-20)26-18-9-16(23-4)15(11-25-18)7-8-21(2,3)29/h9,11-12,14,29H,13H2,1-6H3,(H2,23,25,26,27)/t14-/m1/s1
InChIKeyDUAIKRSCDYZBNR-CQSZACIVSA-N
MW409.49 g/mol
LogP1.98
Rot. Bonds7

About 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 71461219) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID71461219
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
InChIInChI=1S/C21H27N7O2/c1-14(13-28(5)6)30-20-17(10-22)24-12-19(27-20)26-18-9-16(23-4)15(11-25-18)7-8-21(2,3)29/h9,11-12,14,29H,13H2,1-6H3,(H2,23,25,26,27)/t14-/m1/s1
InChIKeyDUAIKRSCDYZBNR-CQSZACIVSA-N
XLogP1.98
TPSA119.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
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 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 71461219) is 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O.
What is the InChIKey of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is DUAIKRSCDYZBNR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-14(13-28(5)6)30-20-17(10-22)24-12-19(27-20)26-18-9-16(23-4)15(11-25-18)7-8-21(2,3)29/h9,11-12,14,29H,13H2,1-6H3,(H2,23,25,26,27)/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 71461219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).