3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine

C18H24IN5O3S — CID 170361452

IUPAC3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c(CI)c(Nc2ccn[nH]2)n1
InChIInChI=1S/C18H24IN5O3S/c1-12-11-27-8-7-24(12)16-9-14(18(4-5-18)28(2,25)26)13(10-19)17(22-16)21-15-3-6-20-23-15/h3,6,9,12H,4-5,7-8,10-11H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeySOCAVXRHXGEMAE-GFCCVEGCSA-N
MW517.39 g/mol
LogP2.74
Rot. Bonds6

About 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine

3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine (PubChem CID 170361452) has the molecular formula C18H24IN5O3S and a molecular weight of 517.39 g/mol. Its IUPAC name is 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
PubChem CID170361452
Molecular FormulaC18H24IN5O3S
Molecular Weight517.39 g/mol
Exact Mass517.06
IUPAC Name3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c(CI)c(Nc2ccn[nH]2)n1
InChIInChI=1S/C18H24IN5O3S/c1-12-11-27-8-7-24(12)16-9-14(18(4-5-18)28(2,25)26)13(10-19)17(22-16)21-15-3-6-20-23-15/h3,6,9,12H,4-5,7-8,10-11H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeySOCAVXRHXGEMAE-GFCCVEGCSA-N
XLogP2.74
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(3R)-3-methylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166928055
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
CID 164792388
4-(3,5-dimethyltriazol-4-yl)-3-methyl-6-(3-methylmorpholin-4-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 170305522
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
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-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
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
4-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-amine
CID 170305517
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-[2-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclopentane-1-carbonitrile
CID 166927935

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The IUPAC name of 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine (CID 170361452) is 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The canonical SMILES for 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c(CI)c(Nc2ccn[nH]2)n1.
What is the InChIKey of 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The InChIKey is SOCAVXRHXGEMAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24IN5O3S/c1-12-11-27-8-7-24(12)16-9-14(18(4-5-18)28(2,25)26)13(10-19)17(22-16)21-15-3-6-20-23-15/h3,6,9,12H,4-5,7-8,10-11H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1.
What are the key properties of 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine?
3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine has a molecular weight of 517.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 170361452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).