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

C26H32N8O2 — CID 176647401

IUPAC1-[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
SMILES[H]/N=C/c1c(C2(O)CCC(C#Cc3ccn(C)n3)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C26H32N8O2/c1-18-17-36-14-13-34(18)24-15-22(21(16-27)25(30-24)29-23-7-11-28-31-23)26(35)9-5-19(6-10-26)3-4-20-8-12-33(2)32-20/h7-8,11-12,15-16,18-19,27,35H,5-6,9-10,13-14,17H2,1-2H3,(H2,28,29,30,31)/b27-16+/t18-,19?,26?/m1/s1
InChIKeyDWYQJCFZKWIYAH-SIHVEKCWSA-N
MW488.60 g/mol
LogP2.93
Rot. Bonds5

About 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

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 (PubChem CID 176647401) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176647401
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name1-[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
SMILES[H]/N=C/c1c(C2(O)CCC(C#Cc3ccn(C)n3)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C26H32N8O2/c1-18-17-36-14-13-34(18)24-15-22(21(16-27)25(30-24)29-23-7-11-28-31-23)26(35)9-5-19(6-10-26)3-4-20-8-12-33(2)32-20/h7-8,11-12,15-16,18-19,27,35H,5-6,9-10,13-14,17H2,1-2H3,(H2,28,29,30,31)/b27-16+/t18-,19?,26?/m1/s1
InChIKeyDWYQJCFZKWIYAH-SIHVEKCWSA-N
XLogP2.93
TPSA127.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
CID 165400517
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
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
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
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
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
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
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
N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide
CID 176647811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/c1c(C2(O)CCC(C#Cc3ccn(C)n3)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is DWYQJCFZKWIYAH-SIHVEKCWSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-18-17-36-14-13-34(18)24-15-22(21(16-27)25(30-24)29-23-7-11-28-31-23)26(35)9-5-19(6-10-26)3-4-20-8-12-33(2)32-20/h7-8,11-12,15-16,18-19,27,35H,5-6,9-10,13-14,17H2,1-2H3,(H2,28,29,30,31)/b27-16+/t18-,19?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.60 g/mol, XLogP of 2.93, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).