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

C20H23N7O3 — CID 176647801

IUPAC1-(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
SMILES[H]/N=C/c1c(C#CC(=O)N2CC(O)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C20H23N7O3/c1-13-12-30-7-6-27(13)18-8-14(2-3-19(29)26-10-15(28)11-26)16(9-21)20(24-18)23-17-4-5-22-25-17/h4-5,8-9,13,15,21,28H,6-7,10-12H2,1H3,(H2,22,23,24,25)/b21-9+/t13-/m1/s1
InChIKeyDNMKWZLBZPELJZ-FCQRQVBFSA-N
MW409.45 g/mol
LogP0.33
Rot. Bonds4

About 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

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 (PubChem CID 176647801) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID176647801
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name1-(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
SMILES[H]/N=C/c1c(C#CC(=O)N2CC(O)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C20H23N7O3/c1-13-12-30-7-6-27(13)18-8-14(2-3-19(29)26-10-15(28)11-26)16(9-21)20(24-18)23-17-4-5-22-25-17/h4-5,8-9,13,15,21,28H,6-7,10-12H2,1H3,(H2,22,23,24,25)/b21-9+/t13-/m1/s1
InChIKeyDNMKWZLBZPELJZ-FCQRQVBFSA-N
XLogP0.33
TPSA130.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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
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-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
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
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
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
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
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
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
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide
CID 176647786
N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-2-methylpyrrolidine-1-carboxamide
CID 176647806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/c1c(C#CC(=O)N2CC(O)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is DNMKWZLBZPELJZ-FCQRQVBFSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-13-12-30-7-6-27(13)18-8-14(2-3-19(29)26-10-15(28)11-26)16(9-21)20(24-18)23-17-4-5-22-25-17/h4-5,8-9,13,15,21,28H,6-7,10-12H2,1H3,(H2,22,23,24,25)/b21-9+/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.45 g/mol, XLogP of 0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176647801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).