methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile

C18H25N7OS — CID 165400505

IUPACmethanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
SMILESCS.[H]/N=C/c1c(C(C)C#N)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C17H21N7O.CH4S/c1-11(8-18)13-7-16(24-5-6-25-10-12(24)2)22-17(14(13)9-19)21-15-3-4-20-23-15;1-2/h3-4,7,9,11-12,19H,5-6,10H2,1-2H3,(H2,20,21,22,23);2H,1H3/b19-9+;
InChIKeyCWBYRXOUZPAJIG-MYHMWQFYSA-N
MW387.51 g/mol
LogP2.94
Rot. Bonds5

About methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile

methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile (PubChem CID 165400505) has the molecular formula C18H25N7OS and a molecular weight of 387.51 g/mol. Its IUPAC name is methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile.

Molecular Properties

Compound Namemethanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
PubChem CID165400505
Molecular FormulaC18H25N7OS
Molecular Weight387.51 g/mol
Exact Mass387.18
IUPAC Namemethanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
SMILESCS.[H]/N=C/c1c(C(C)C#N)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C17H21N7O.CH4S/c1-11(8-18)13-7-16(24-5-6-25-10-12(24)2)22-17(14(13)9-19)21-15-3-4-20-23-15;1-2/h3-4,7,9,11-12,19H,5-6,10H2,1-2H3,(H2,20,21,22,23);2H,1H3/b19-9+;
InChIKeyCWBYRXOUZPAJIG-MYHMWQFYSA-N
XLogP2.94
TPSA113.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
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
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
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-(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
3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647633
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-[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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile?
The IUPAC name of methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile (CID 165400505) is methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile.
What is the SMILES notation for methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile?
The canonical SMILES for methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile is CS.[H]/N=C/c1c(C(C)C#N)cc(N2CCOCC2C)nc1Nc1ccn[nH]1.
What is the InChIKey of methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile?
The InChIKey is CWBYRXOUZPAJIG-MYHMWQFYSA-N. The full InChI is InChI=1S/C17H21N7O.CH4S/c1-11(8-18)13-7-16(24-5-6-25-10-12(24)2)22-17(14(13)9-19)21-15-3-4-20-23-15;1-2/h3-4,7,9,11-12,19H,5-6,10H2,1-2H3,(H2,20,21,22,23);2H,1H3/b19-9+;.
What are the key properties of methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile?
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile has a molecular weight of 387.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile is sourced from PubChem (CID 165400505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).