4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol

C22H26N6O2 — CID 176647554

IUPAC4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
SMILES[H]/N=C/c1c(C2(O)CC=C(C#C)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C22H26N6O2/c1-3-16-4-7-22(29,8-5-16)18-12-20(28-10-11-30-14-15(28)2)26-21(17(18)13-23)25-19-6-9-24-27-19/h1,4,6,9,12-13,15,23,29H,5,7-8,10-11,14H2,2H3,(H2,24,25,26,27)/b23-13+/t15-,22?/m1/s1
InChIKeyCLTREZGRSMCAOA-KSFUXXRKSA-N
MW406.49 g/mol
LogP2.70
Rot. Bonds5

About 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol

4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol (PubChem CID 176647554) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
PubChem CID176647554
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
SMILES[H]/N=C/c1c(C2(O)CC=C(C#C)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C22H26N6O2/c1-3-16-4-7-22(29,8-5-16)18-12-20(28-10-11-30-14-15(28)2)26-21(17(18)13-23)25-19-6-9-24-27-19/h1,4,6,9,12-13,15,23,29H,5,7-8,10-11,14H2,2H3,(H2,24,25,26,27)/b23-13+/t15-,22?/m1/s1
InChIKeyCLTREZGRSMCAOA-KSFUXXRKSA-N
XLogP2.70
TPSA110.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
CID 165400517
4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one
CID 176647407
1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-4-[2-(1-methylpyrazol-3-yl)ethynyl]cyclohexan-1-ol
CID 176647401
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 176647377
4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
CID 176647796
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
1-(3-hydroxyazetidin-1-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-yn-1-one
CID 176647801
1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione
CID 176647574
3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)-4-(1,3,4-thiadiazol-2-yl)pyridin-2-amine
CID 155585687
methane;3-methanimidoyl-6-(3-methylmorpholin-4-yl)-4-[(5S)-8-oxabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166149944

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol?
The IUPAC name of 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol (CID 176647554) is 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol is [H]/N=C/c1c(C2(O)CC=C(C#C)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol?
The InChIKey is CLTREZGRSMCAOA-KSFUXXRKSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-16-4-7-22(29,8-5-16)18-12-20(28-10-11-30-14-15(28)2)26-21(17(18)13-23)25-19-6-9-24-27-19/h1,4,6,9,12-13,15,23,29H,5,7-8,10-11,14H2,2H3,(H2,24,25,26,27)/b23-13+/t15-,22?/m1/s1.
What are the key properties of 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol?
4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol has a molecular weight of 406.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 176647554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).