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

C18H23ClN6OS — CID 142518005

IUPAC2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
SMILESCC1COCCN1c1cc(N)nc(-c2cc(Cl)nc3[nH]ccc23)n1.CSC
InChIInChI=1S/C16H17ClN6O.C2H6S/c1-9-8-24-5-4-23(9)14-7-13(18)21-16(22-14)11-6-12(17)20-15-10(11)2-3-19-15;1-3-2/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,20)(H2,18,21,22);1-2H3
InChIKeyVVAXKLSNWNXRGZ-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.46
Rot. Bonds2

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

2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane (PubChem CID 142518005) has the molecular formula C18H23ClN6OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane.

Molecular Properties

Compound Name2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
PubChem CID142518005
Molecular FormulaC18H23ClN6OS
Molecular Weight406.94 g/mol
Exact Mass406.13
IUPAC Name2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
SMILESCC1COCCN1c1cc(N)nc(-c2cc(Cl)nc3[nH]ccc23)n1.CSC
InChIInChI=1S/C16H17ClN6O.C2H6S/c1-9-8-24-5-4-23(9)14-7-13(18)21-16(22-14)11-6-12(17)20-15-10(11)2-3-19-15;1-3-2/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,20)(H2,18,21,22);1-2H3
InChIKeyVVAXKLSNWNXRGZ-UHFFFAOYSA-N
XLogP3.46
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498325
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
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
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
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
6-(3-methylmorpholin-4-yl)pyridine-2,3-diamine
CID 79826016
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406117
2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 137498370
(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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane?
The IUPAC name of 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane (CID 142518005) is 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane.
What is the SMILES notation for 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane?
The canonical SMILES for 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane is CC1COCCN1c1cc(N)nc(-c2cc(Cl)nc3[nH]ccc23)n1.CSC.
What is the InChIKey of 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane?
The InChIKey is VVAXKLSNWNXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O.C2H6S/c1-9-8-24-5-4-23(9)14-7-13(18)21-16(22-14)11-6-12(17)20-15-10(11)2-3-19-15;1-3-2/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,20)(H2,18,21,22);1-2H3.
What are the key properties of 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane?
2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane has a molecular weight of 406.94 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane is sourced from PubChem (CID 142518005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).