[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone

C16H17FN6O2 — CID 97408931

IUPAC[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C16H17FN6O2/c17-11-6-20-15(21-7-11)22-12-5-16(25-9-12)1-4-23(10-16)14(24)13-8-18-2-3-19-13/h2-3,6-8,12H,1,4-5,9-10H2,(H,20,21,22)/t12-,16-/m0/s1
InChIKeyPLXJHQFASJHPKP-LRDDRELGSA-N
MW344.35 g/mol
LogP0.89
Rot. Bonds3

About [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone

[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone (PubChem CID 97408931) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
PubChem CID97408931
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C16H17FN6O2/c17-11-6-20-15(21-7-11)22-12-5-16(25-9-12)1-4-23(10-16)14(24)13-8-18-2-3-19-13/h2-3,6-8,12H,1,4-5,9-10H2,(H,20,21,22)/t12-,16-/m0/s1
InChIKeyPLXJHQFASJHPKP-LRDDRELGSA-N
XLogP0.89
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 97460464
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 97950014
US10906888, Example 204
CID 134177784
[4-(5-Fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrazin-2-ylmethanone
CID 97451023
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395511
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395512
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395513
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395514
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408932
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408933
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408934
[9-(5-Fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone
CID 97450915

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone (CID 97408931) is [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone?
The InChIKey is PLXJHQFASJHPKP-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17FN6O2/c17-11-6-20-15(21-7-11)22-12-5-16(25-9-12)1-4-23(10-16)14(24)13-8-18-2-3-19-13/h2-3,6-8,12H,1,4-5,9-10H2,(H,20,21,22)/t12-,16-/m0/s1.
What are the key properties of [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone?
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone has a molecular weight of 344.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97408931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).