5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

C21H20FN7O — CID 42610919

IUPAC5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIInChI=1S/C21H20FN7O/c22-15-3-1-14(2-4-15)18-12-28-20(29-21-13-25-16(8-23)9-27-21)7-19(18)26-11-17-10-24-5-6-30-17/h1-4,7,9,12-13,17,24H,5-6,10-11H2,(H2,26,27,28,29)/t17-/m0/s1
InChIKeyOKBSVWMOYSAQKV-KRWDZBQOSA-N
MW405.44 g/mol
LogP2.69
Rot. Bonds6

About 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 42610919) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID42610919
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIInChI=1S/C21H20FN7O/c22-15-3-1-14(2-4-15)18-12-28-20(29-21-13-25-16(8-23)9-27-21)7-19(18)26-11-17-10-24-5-6-30-17/h1-4,7,9,12-13,17,24H,5-6,10-11H2,(H2,26,27,28,29)/t17-/m0/s1
InChIKeyOKBSVWMOYSAQKV-KRWDZBQOSA-N
XLogP2.69
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 42610919) is 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is OKBSVWMOYSAQKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-15-3-1-14(2-4-15)18-12-28-20(29-21-13-25-16(8-23)9-27-21)7-19(18)26-11-17-10-24-5-6-30-17/h1-4,7,9,12-13,17,24H,5-6,10-11H2,(H2,26,27,28,29)/t17-/m0/s1.
What are the key properties of 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 405.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 42610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).