(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one

C18H23FN4O — CID 178126571

IUPAC(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H23FN4O/c1-12(15(24)23-5-4-16(10-23)2-3-16)22-14-6-13(20-11-21-14)17-7-18(19,8-17)9-17/h6,11-12H,2-5,7-10H2,1H3,(H,20,21,22)/t12-,17?,18?/m1/s1
InChIKeyKNATXQXVIJPATD-RGZNSWCXSA-N
MW330.41 g/mol
LogP2.43
Rot. Bonds4

About (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one

(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178126571) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one
PubChem CID178126571
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H23FN4O/c1-12(15(24)23-5-4-16(10-23)2-3-16)22-14-6-13(20-11-21-14)17-7-18(19,8-17)9-17/h6,11-12H,2-5,7-10H2,1H3,(H,20,21,22)/t12-,17?,18?/m1/s1
InChIKeyKNATXQXVIJPATD-RGZNSWCXSA-N
XLogP2.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one with MolForge

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Related Compounds

6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
1-{2-[(6-Cyclopropylpyrimidin-4-YL)amino]ethyl}imidazolidin-2-one
CID 72897929
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
CID 178126527
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
(2R)-2-[[6-(3-fluorobut-3-enyl)pyrimidin-4-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 178126666
(2R)-2-[[6-(1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126694
(2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126717

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one (CID 178126571) is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one is C[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CCC2(CC2)C1.
What is the InChIKey of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is KNATXQXVIJPATD-RGZNSWCXSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-12(15(24)23-5-4-16(10-23)2-3-16)22-14-6-13(20-11-21-14)17-7-18(19,8-17)9-17/h6,11-12H,2-5,7-10H2,1H3,(H,20,21,22)/t12-,17?,18?/m1/s1.
What are the key properties of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 330.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).