6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one

C21H27ClFN5O — CID 159329948

IUPAC6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one
SMILESC[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(Cl)c(F)c4)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C21H27ClFN5O/c1-12-5-6-21(17(12)24)7-9-28(10-8-21)20-26-18(25)16(19(29)27(20)2)13-3-4-14(22)15(23)11-13/h3-4,11-12,17H,5-10,24-25H2,1-2H3/t12-,17-/m1/s1
InChIKeyZDFZXUQOCLHUML-SJKOYZFVSA-N
MW419.93 g/mol
LogP3.17
Rot. Bonds2

About 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one

6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one (PubChem CID 159329948) has the molecular formula C21H27ClFN5O and a molecular weight of 419.93 g/mol. Its IUPAC name is 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one
PubChem CID159329948
Molecular FormulaC21H27ClFN5O
Molecular Weight419.93 g/mol
Exact Mass419.19
IUPAC Name6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one
SMILESC[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(Cl)c(F)c4)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C21H27ClFN5O/c1-12-5-6-21(17(12)24)7-9-28(10-8-21)20-26-18(25)16(19(29)27(20)2)13-3-4-14(22)15(23)11-13/h3-4,11-12,17H,5-10,24-25H2,1-2H3/t12-,17-/m1/s1
InChIKeyZDFZXUQOCLHUML-SJKOYZFVSA-N
XLogP3.17
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one with MolForge

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Related Compounds

6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one
CID 159329950
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3,5-dichlorophenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[4-(oxan-4-yl)phenyl]pyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(2,3,5-trichlorophenyl)pyrimidin-4-one;6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-phenylpyrimidin-4-one
CID 157486790
2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158175812
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-tert-butylphenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-[4-(dimethylamino)phenyl]-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-methoxy-3-methylphenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylphenyl)pyrimidin-4-one
CID 162022006
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-(4-chlorophenyl)-3-methylpyrimidin-4-one
CID 145210123
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 159276312
2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 160686627
2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2,5-difluorophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3,5-difluorophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2-fluorophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(6-methoxy-3-pyridinyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158646386
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-4-pyridinyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2-methoxyphenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(3-methylphenyl)pyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(2-methyl-3-pyridinyl)pyrimidin-4-one;6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-morpholin-4-ylphenyl)pyrimidin-4-one
CID 159118741
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one
CID 145210112
6-amino-2-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-3-methylpyrimidin-4-one;6-amino-2-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-phenylpyrimidin-4-one;6-amino-2-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-phenylpyrimidin-4-one;6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chlorophenyl)-3-methylpyrimidin-4-one;2-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 161216229
6-amino-5-(4-cyclopropyloxyphenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145209941

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one (CID 159329948) is 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one is C[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(Cl)c(F)c4)c(=O)n3C)CC2)[C@@H]1N.
What is the InChIKey of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one?
The InChIKey is ZDFZXUQOCLHUML-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H27ClFN5O/c1-12-5-6-21(17(12)24)7-9-28(10-8-21)20-26-18(25)16(19(29)27(20)2)13-3-4-14(22)15(23)11-13/h3-4,11-12,17H,5-10,24-25H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one?
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one has a molecular weight of 419.93 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 159329948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).