2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine

C21H26N6OS — CID 130329791

IUPAC2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSN1CCCC1
InChIInChI=1S/C21H26N6OS/c1-16-19(21(24-15-23-16)26-9-11-28-12-10-26)6-5-18-13-20(17(2)22-14-18)25-29-27-7-3-4-8-27/h13-15,25H,3-4,7-12H2,1-2H3
InChIKeyXJTDQOIVCXHGMV-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.80
Rot. Bonds4

About 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine

2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine (PubChem CID 130329791) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine.

Molecular Properties

Compound Name2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
PubChem CID130329791
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSN1CCCC1
InChIInChI=1S/C21H26N6OS/c1-16-19(21(24-15-23-16)26-9-11-28-12-10-26)6-5-18-13-20(17(2)22-14-18)25-29-27-7-3-4-8-27/h13-15,25H,3-4,7-12H2,1-2H3
InChIKeyXJTDQOIVCXHGMV-UHFFFAOYSA-N
XLogP2.80
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329855
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329650
2,5-dimethyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-3-sulfinamide
CID 130329881
N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329651
N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329800
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 71233011
5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-N-phenylsulfanylpyridin-3-amine
CID 130329678
4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 19137612
2,4-difluoro-N-[2-methyl-5-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71229040
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine?
The IUPAC name of 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine (CID 130329791) is 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine.
What is the SMILES notation for 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine?
The canonical SMILES for 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine is Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSN1CCCC1.
What is the InChIKey of 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine?
The InChIKey is XJTDQOIVCXHGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-16-19(21(24-15-23-16)26-9-11-28-12-10-26)6-5-18-13-20(17(2)22-14-18)25-29-27-7-3-4-8-27/h13-15,25H,3-4,7-12H2,1-2H3.
What are the key properties of 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine?
2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine has a molecular weight of 410.55 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine is sourced from PubChem (CID 130329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).