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

C20H23N7O2 — CID 59613493

IUPAC5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1CNCCO1
InChIInChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyIDZXROKRAQBADP-MRXNPFEDSA-N
MW393.45 g/mol
LogP1.01
Rot. Bonds5

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

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 59613493) 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-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID59613493
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1CNCCO1
InChIInChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyIDZXROKRAQBADP-MRXNPFEDSA-N
XLogP1.01
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 ≤ 51.01
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-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 59613493) is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1CNCCO1.
What is the InChIKey of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is IDZXROKRAQBADP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1.
What are the key properties of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 393.45 g/mol, XLogP of 1.01, 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-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59613493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).