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

C22H32N6O2 — CID 166149944

IUPACmethane;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
SMILESC.[H]/N=C/c1c(C2CC3CC[C@@H](C2)O3)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H28N6O2.CH4/c1-13-12-28-7-6-27(13)20-10-17(14-8-15-2-3-16(9-14)29-15)18(11-22)21(25-20)24-19-4-5-23-26-19;/h4-5,10-11,13-16,22H,2-3,6-9,12H2,1H3,(H2,23,24,25,26);1H4/b22-11+;/t13?,14?,15-,16?;/m0./s1
InChIKeyNZHORJFKWUQBDB-MDDHTHHBSA-N
MW412.54 g/mol
LogP3.83
Rot. Bonds5

About 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

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 (PubChem CID 166149944) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID166149944
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Namemethane;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
SMILESC.[H]/N=C/c1c(C2CC3CC[C@@H](C2)O3)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H28N6O2.CH4/c1-13-12-28-7-6-27(13)20-10-17(14-8-15-2-3-16(9-14)29-15)18(11-22)21(25-20)24-19-4-5-23-26-19;/h4-5,10-11,13-16,22H,2-3,6-9,12H2,1H3,(H2,23,24,25,26);1H4/b22-11+;/t13?,14?,15-,16?;/m0./s1
InChIKeyNZHORJFKWUQBDB-MDDHTHHBSA-N
XLogP3.83
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
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
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
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
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one
CID 176647550
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.[H]/N=C/c1c(C2CC3CC[C@@H](C2)O3)cc(N2CCOCC2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is NZHORJFKWUQBDB-MDDHTHHBSA-N. The full InChI is InChI=1S/C21H28N6O2.CH4/c1-13-12-28-7-6-27(13)20-10-17(14-8-15-2-3-16(9-14)29-15)18(11-22)21(25-20)24-19-4-5-23-26-19;/h4-5,10-11,13-16,22H,2-3,6-9,12H2,1H3,(H2,23,24,25,26);1H4/b22-11+;/t13?,14?,15-,16?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166149944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).