ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine

C23H36N6O2S — CID 142533118

IUPACethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCC.COc1cc(-c2nc(C3CCN(SC)CC3)cc(N3CCOCC3C)n2)cc(N)n1
InChIInChI=1S/C21H30N6O2S.C2H6/c1-14-13-29-9-8-27(14)19-12-17(15-4-6-26(30-3)7-5-15)23-21(25-19)16-10-18(22)24-20(11-16)28-2;1-2/h10-12,14-15H,4-9,13H2,1-3H3,(H2,22,24);1-2H3
InChIKeyCTSZUMJVCNPNAE-UHFFFAOYSA-N
MW460.65 g/mol
LogP3.84
Rot. Bonds5

About ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine

ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine (PubChem CID 142533118) has the molecular formula C23H36N6O2S and a molecular weight of 460.65 g/mol. Its IUPAC name is ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Nameethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine
PubChem CID142533118
Molecular FormulaC23H36N6O2S
Molecular Weight460.65 g/mol
Exact Mass460.26
IUPAC Nameethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCC.COc1cc(-c2nc(C3CCN(SC)CC3)cc(N3CCOCC3C)n2)cc(N)n1
InChIInChI=1S/C21H30N6O2S.C2H6/c1-14-13-29-9-8-27(14)19-12-17(15-4-6-26(30-3)7-5-15)23-21(25-19)16-10-18(22)24-20(11-16)28-2;1-2/h10-12,14-15H,4-9,13H2,1-3H3,(H2,22,24);1-2H3
InChIKeyCTSZUMJVCNPNAE-UHFFFAOYSA-N
XLogP3.84
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-methoxy-4-pyridinyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518032
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
CID 137498437
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
6-chloro-4-[4-(1-cyclopropylethylideneamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137422704
2-tert-butyl-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine
CID 80966887
6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788
cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 159010925
(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 161359673
6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
CID 137422297
3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
CID 143741921
methyl 4-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 162245489

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine (CID 142533118) is ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine is CC.COc1cc(-c2nc(C3CCN(SC)CC3)cc(N3CCOCC3C)n2)cc(N)n1.
What is the InChIKey of ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is CTSZUMJVCNPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S.C2H6/c1-14-13-29-9-8-27(14)19-12-17(15-4-6-26(30-3)7-5-15)23-21(25-19)16-10-18(22)24-20(11-16)28-2;1-2/h10-12,14-15H,4-9,13H2,1-3H3,(H2,22,24);1-2H3.
What are the key properties of ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 460.65 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-4-[4-(3-methylmorpholin-4-yl)-6-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 142533118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).