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

C21H26N6O4S — CID 176647796

IUPAC4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
SMILES[H]/N=C/c1c(C#CC2(O)CCS(=O)(=O)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H26N6O4S/c1-15-14-31-9-8-27(15)19-12-16(2-4-21(28)5-10-32(29,30)11-6-21)17(13-22)20(25-19)24-18-3-7-23-26-18/h3,7,12-13,15,22,28H,5-6,8-11,14H2,1H3,(H2,23,24,25,26)/b22-13+/t15-/m1/s1
InChIKeyBDKVEWZGSPWOLY-IKMPRTQCSA-N
MW458.54 g/mol
LogP1.06
Rot. Bonds4

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

4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol (PubChem CID 176647796) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
PubChem CID176647796
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
SMILES[H]/N=C/c1c(C#CC2(O)CCS(=O)(=O)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H26N6O4S/c1-15-14-31-9-8-27(15)19-12-16(2-4-21(28)5-10-32(29,30)11-6-21)17(13-22)20(25-19)24-18-3-7-23-26-18/h3,7,12-13,15,22,28H,5-6,8-11,14H2,1H3,(H2,23,24,25,26)/b22-13+/t15-/m1/s1
InChIKeyBDKVEWZGSPWOLY-IKMPRTQCSA-N
XLogP1.06
TPSA144.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.06
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'}

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

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Related Compounds

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
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
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
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
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
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
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
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
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
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
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol?
The IUPAC name of 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) is 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol is [H]/N=C/c1c(C#CC2(O)CCS(=O)(=O)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol?
The InChIKey is BDKVEWZGSPWOLY-IKMPRTQCSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-15-14-31-9-8-27(15)19-12-16(2-4-21(28)5-10-32(29,30)11-6-21)17(13-22)20(25-19)24-18-3-7-23-26-18/h3,7,12-13,15,22,28H,5-6,8-11,14H2,1H3,(H2,23,24,25,26)/b22-13+/t15-/m1/s1.
What are the key properties of 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol?
4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol has a molecular weight of 458.54 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 176647796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).