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

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 Name	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
Molecular Formula	C21H27N7O2
Molecular Weight	409.49 g/mol
Exact Mass	409.22
IUPAC Name	3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILES	CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
InChI	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
InChIKey	DUAIKRSCDYZBNR-CQSZACIVSA-N
XLogP	1.98
TPSA	119.22 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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).