2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C21H24FN5O2S — CID 88582862

IUPAC2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=NCC1(Nc2nc(N3CCC(c4ccccc4F)CC3)nc3c2S(=O)CC3)CC1
InChIInChI=1S/C21H24FN5O2S/c22-16-4-2-1-3-15(16)14-5-10-27(11-6-14)20-24-17-7-12-30(29)18(17)19(25-20)26-21(8-9-21)13-23-28/h1-4,14H,5-13H2,(H,24,25,26)
InChIKeyXQKLLSNLELLYGF-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.37
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 88582862) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID88582862
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=NCC1(Nc2nc(N3CCC(c4ccccc4F)CC3)nc3c2S(=O)CC3)CC1
InChIInChI=1S/C21H24FN5O2S/c22-16-4-2-1-3-15(16)14-5-10-27(11-6-14)20-24-17-7-12-30(29)18(17)19(25-20)26-21(8-9-21)13-23-28/h1-4,14H,5-13H2,(H,24,25,26)
InChIKeyXQKLLSNLELLYGF-UHFFFAOYSA-N
XLogP3.37
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 88582862) is 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=NCC1(Nc2nc(N3CCC(c4ccccc4F)CC3)nc3c2S(=O)CC3)CC1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XQKLLSNLELLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-16-4-2-1-3-15(16)14-5-10-27(11-6-14)20-24-17-7-12-30(29)18(17)19(25-20)26-21(8-9-21)13-23-28/h1-4,14H,5-13H2,(H,24,25,26).
What are the key properties of 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 429.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperidin-1-yl]-N-[1-(nitrosomethyl)cyclopropyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 88582862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).