N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C18H19FN6OS — CID 53190943

IUPACN-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCn1cc2c(N3CCSCC3)nc(C(=O)NCc3cccc(F)c3)nc2n1
InChIInChI=1S/C18H19FN6OS/c1-24-11-14-15(23-24)21-16(22-17(14)25-5-7-27-8-6-25)18(26)20-10-12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,26)
InChIKeyBFTUWMRDCJBJBX-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.99
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53190943) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53190943
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCn1cc2c(N3CCSCC3)nc(C(=O)NCc3cccc(F)c3)nc2n1
InChIInChI=1S/C18H19FN6OS/c1-24-11-14-15(23-24)21-16(22-17(14)25-5-7-27-8-6-25)18(26)20-10-12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,26)
InChIKeyBFTUWMRDCJBJBX-UHFFFAOYSA-N
XLogP1.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190950
2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190996
4-(dimethylamino)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190978
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 118480871
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
6-fluoro-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 115496743
N-[2-(N-ethylanilino)ethyl]-1-methyl-4-thiomorpholin-4-ylpyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181480
N-[(3-fluorophenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840393
2-(3-fluorophenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093862

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 53190943) is N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is Cn1cc2c(N3CCSCC3)nc(C(=O)NCc3cccc(F)c3)nc2n1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is BFTUWMRDCJBJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-24-11-14-15(23-24)21-16(22-17(14)25-5-7-27-8-6-25)18(26)20-10-12-3-2-4-13(19)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,26).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).