ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine

C19H28N6OS — CID 142518116

IUPACethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
SMILESCC.CC1COCCN1c1cc(N)nc(-c2ccnc3[nH]ccc23)n1.CS
InChIInChI=1S/C16H18N6O.C2H6.CH4S/c1-10-9-23-7-6-22(10)14-8-13(17)20-16(21-14)12-3-5-19-15-11(12)2-4-18-15;2*1-2/h2-5,8,10H,6-7,9H2,1H3,(H,18,19)(H2,17,20,21);1-2H3;2H,1H3
InChIKeyLZQGAZSICDJJNN-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.40
Rot. Bonds2

About ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine

ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine (PubChem CID 142518116) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
PubChem CID142518116
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Nameethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
SMILESCC.CC1COCCN1c1cc(N)nc(-c2ccnc3[nH]ccc23)n1.CS
InChIInChI=1S/C16H18N6O.C2H6.CH4S/c1-10-9-23-7-6-22(10)14-8-13(17)20-16(21-14)12-3-5-19-15-11(12)2-4-18-15;2*1-2/h2-5,8,10H,6-7,9H2,1H3,(H,18,19)(H2,17,20,21);1-2H3;2H,1H3
InChIKeyLZQGAZSICDJJNN-UHFFFAOYSA-N
XLogP3.40
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533087
2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518005
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine
CID 139406127
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
4-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 137498427
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167532742
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine?
The IUPAC name of ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine (CID 142518116) is ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine?
The canonical SMILES for ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine is CC.CC1COCCN1c1cc(N)nc(-c2ccnc3[nH]ccc23)n1.CS.
What is the InChIKey of ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine?
The InChIKey is LZQGAZSICDJJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O.C2H6.CH4S/c1-10-9-23-7-6-22(10)14-8-13(17)20-16(21-14)12-3-5-19-15-11(12)2-4-18-15;2*1-2/h2-5,8,10H,6-7,9H2,1H3,(H,18,19)(H2,17,20,21);1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine?
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine has a molecular weight of 388.54 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 142518116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).