(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H21FN4OS — CID 97412211

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1
InChIInChI=1S/C17H21FN4OS/c1-12-2-3-15(24-12)9-22-5-4-17(11-22)6-14(10-23-17)21-16-19-7-13(18)8-20-16/h2-3,7-8,14H,4-6,9-11H2,1H3,(H,19,20,21)/t14-,17+/m0/s1
InChIKeyWGBMNJFLCDDFLK-WMLDXEAASA-N
MW348.45 g/mol
LogP2.83
Rot. Bonds4

About (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97412211) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97412211
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1
InChIInChI=1S/C17H21FN4OS/c1-12-2-3-15(24-12)9-22-5-4-17(11-22)6-14(10-23-17)21-16-19-7-13(18)8-20-16/h2-3,7-8,14H,4-6,9-11H2,1H3,(H,19,20,21)/t14-,17+/m0/s1
InChIKeyWGBMNJFLCDDFLK-WMLDXEAASA-N
XLogP2.83
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97412211) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)s1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is WGBMNJFLCDDFLK-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12-2-3-15(24-12)9-22-5-4-17(11-22)6-14(10-23-17)21-16-19-7-13(18)8-20-16/h2-3,7-8,14H,4-6,9-11H2,1H3,(H,19,20,21)/t14-,17+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 348.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97412211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).