2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine

C22H21FN6O — CID 88882317

IUPAC2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIInChI=1S/C22H21FN6O/c1-2-17-10-27-22(14-25-17)29-21-9-20(26-12-18-11-24-7-8-30-18)19(13-28-21)15-3-5-16(23)6-4-15/h1,3-6,9-10,13-14,18,24H,7-8,11-12H2,(H2,26,27,28,29)/t18-/m0/s1
InChIKeyWJMZBGOUEBAKQN-SFHVURJKSA-N
MW404.45 g/mol
LogP2.80
Rot. Bonds6

About 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine

2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine (PubChem CID 88882317) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
PubChem CID88882317
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIInChI=1S/C22H21FN6O/c1-2-17-10-27-22(14-25-17)29-21-9-20(26-12-18-11-24-7-8-30-18)19(13-28-21)15-3-5-16(23)6-4-15/h1,3-6,9-10,13-14,18,24H,7-8,11-12H2,(H2,26,27,28,29)/t18-/m0/s1
InChIKeyWJMZBGOUEBAKQN-SFHVURJKSA-N
XLogP2.80
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(5-ethynylpyrazin-2-yl)-5-[4-(methoxymethyl)phenyl]-4-N-[[(2R)-morpholin-2-yl]methyl]pyridine-2,4-diamine
CID 88882320
2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
CID 88882323
5-[[6-chloro-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594915
5-methyl-2-N-(5-methylpyrazin-2-yl)-4-N-(morpholin-2-ylmethyl)pyridine-2,4-diamine
CID 118055675
5-[[6-methyl-5-(morpholin-2-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594587
5-[[6-isocyano-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164942061
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2S)-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CID 86338719
5-[[5-(morpholin-2-ylmethylamino)-6-propan-2-ylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594643
5-[[6-(2-cyanopropan-2-yl)-5-(morpholin-2-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595004
5-[[6-(2-methoxypropan-2-yl)-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594612
5-[[6-(1-cyclopropylpyrazol-3-yl)-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595047
6-[(5-cyanopyrazin-2-yl)amino]-N-methyl-4-[[(2S)-morpholin-2-yl]methylamino]pyridazine-3-carboxamide;sulfane
CID 167696088

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine (CID 88882317) is 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine is C#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1.
What is the InChIKey of 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The InChIKey is WJMZBGOUEBAKQN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-2-17-10-27-22(14-25-17)29-21-9-20(26-12-18-11-24-7-8-30-18)19(13-28-21)15-3-5-16(23)6-4-15/h1,3-6,9-10,13-14,18,24H,7-8,11-12H2,(H2,26,27,28,29)/t18-/m0/s1.
What are the key properties of 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine has a molecular weight of 404.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynylpyrazin-2-yl)-5-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 88882317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).