2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine

C20H22N6O2 — CID 88882323

IUPAC2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C#CCOC)cn2)cn1
InChIInChI=1S/C20H22N6O2/c1-3-16-11-25-20(14-22-16)26-19-9-18(15(10-24-19)5-4-7-27-2)23-13-17-12-21-6-8-28-17/h1,9-11,14,17,21H,6-8,12-13H2,2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyVHDKTZOIHITCMZ-KRWDZBQOSA-N
MW378.44 g/mol
LogP0.99
Rot. Bonds6

About 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine

2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine (PubChem CID 88882323) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
PubChem CID88882323
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C#CCOC)cn2)cn1
InChIInChI=1S/C20H22N6O2/c1-3-16-11-25-20(14-22-16)26-19-9-18(15(10-24-19)5-4-7-27-2)23-13-17-12-21-6-8-28-17/h1,9-11,14,17,21H,6-8,12-13H2,2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyVHDKTZOIHITCMZ-KRWDZBQOSA-N
XLogP0.99
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-fluorophenyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine
CID 88882317
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2S)-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CID 86338719
5-methyl-2-N-(5-methylpyrazin-2-yl)-4-N-(morpholin-2-ylmethyl)pyridine-2,4-diamine
CID 118055675
5-[[6-(2-methoxypropan-2-yl)-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594612
5-[[6-methyl-5-(morpholin-2-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594587
5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594865
5-[[6-chloro-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594915
5-[[5-(morpholin-2-ylmethylamino)-6-propan-2-ylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594643
5-[[6-isocyano-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164942061
5-[[6-(2-cyanopropan-2-yl)-5-(morpholin-2-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595004
5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 88578049

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine (CID 88882323) is 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine is C#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C#CCOC)cn2)cn1.
What is the InChIKey of 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
The InChIKey is VHDKTZOIHITCMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-16-11-25-20(14-22-16)26-19-9-18(15(10-24-19)5-4-7-27-2)23-13-17-12-21-6-8-28-17/h1,9-11,14,17,21H,6-8,12-13H2,2H3,(H2,23,24,25,26)/t17-/m0/s1.
What are the key properties of 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine?
2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine has a molecular weight of 378.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynylpyrazin-2-yl)-5-(3-methoxyprop-1-ynyl)-4-N-[[(2S)-morpholin-2-yl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 88882323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).