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

C17H23FN4O2 — CID 131686820

IUPAC(1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Nc1ncccn1)CCO2)C1(F)CC1
InChIInChI=1S/C17H23FN4O2/c18-17(3-4-17)14(23)22-9-5-16(6-10-22)12-13(2-11-24-16)21-15-19-7-1-8-20-15/h1,7-8,13H,2-6,9-12H2,(H,19,20,21)
InChIKeyOUUHZZLZSGCZRB-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.93
Rot. Bonds3

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

(1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131686820) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID131686820
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name(1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Nc1ncccn1)CCO2)C1(F)CC1
InChIInChI=1S/C17H23FN4O2/c18-17(3-4-17)14(23)22-9-5-16(6-10-22)12-13(2-11-24-16)21-15-19-7-1-8-20-15/h1,7-8,13H,2-6,9-12H2,(H,19,20,21)
InChIKeyOUUHZZLZSGCZRB-UHFFFAOYSA-N
XLogP1.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.93
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
N-Cyclohexyl-1-(2-hydroxyethyl)-6-(pyrimidin-2-YL)-6-azaspiro[2.5]octane-1-carboxamide
CID 124077144
(3S)-1-methyl-N-(4-pyrimidin-2-yloxycyclohexyl)piperidine-3-carboxamide
CID 100749105
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;2,2,2-trifluoroacetic acid
CID 127023285
(2R)-N-cyclohexyl-2-(2-hydroxyethyl)-6-pyrimidin-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 164626274
[(2R,3S)-3-amino-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854186
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanecarboxamide
CID 97474852
N-[[(5S,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanecarboxamide
CID 124779945

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 131686820) is (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(N1CCC2(CC1)CC(Nc1ncccn1)CCO2)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is OUUHZZLZSGCZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-17(3-4-17)14(23)22-9-5-16(6-10-22)12-13(2-11-24-16)21-15-19-7-1-8-20-15/h1,7-8,13H,2-6,9-12H2,(H,19,20,21).
What are the key properties of (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 334.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131686820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).