(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C18H25FN4O2 — CID 131687521

IUPAC(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H25FN4O2/c19-14-10-13(11-14)16(24)23-7-3-18(4-8-23)12-15(2-9-25-18)22-17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H,20,21,22)
InChIKeyXYIMHCHXGTVPQF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.18
Rot. Bonds3

About (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131687521) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID131687521
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H25FN4O2/c19-14-10-13(11-14)16(24)23-7-3-18(4-8-23)12-15(2-9-25-18)22-17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H,20,21,22)
InChIKeyXYIMHCHXGTVPQF-UHFFFAOYSA-N
XLogP2.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,4aR,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367013
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367120
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367125
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379846
N-propan-2-yl-9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide
CID 118738936
(3S)-1-methyl-N-(4-pyrimidin-2-yloxycyclohexyl)piperidine-3-carboxamide
CID 100749105
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854186
(3,3-Difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 175413558
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide
CID 109938224
(1-Fluorocyclobutyl)-(8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131685281
(1-Fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685292

Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 131687521) is (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(C1CC(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is XYIMHCHXGTVPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c19-14-10-13(11-14)16(24)23-7-3-18(4-8-23)12-15(2-9-25-18)22-17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H,20,21,22).
What are the key properties of (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 348.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131687521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).