6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one

C22H22F3N7O2S — CID 166568471

IUPAC6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c(Sc2cncnc2C(F)(F)F)c1=O
InChIInChI=1S/C22H22F3N7O2S/c1-31-19(33)15(35-14-10-28-11-29-17(14)22(23,24)25)18(27)30-20(31)32-8-6-21(7-9-32)16(26)12-4-2-3-5-13(12)34-21/h2-5,10-11,16H,6-9,26-27H2,1H3/t16-/m1/s1
InChIKeyRKMPVSVOIJOZFD-MRXNPFEDSA-N
MW505.53 g/mol
LogP2.75
Rot. Bonds3

About 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one

6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one (PubChem CID 166568471) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one
PubChem CID166568471
Molecular FormulaC22H22F3N7O2S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c(Sc2cncnc2C(F)(F)F)c1=O
InChIInChI=1S/C22H22F3N7O2S/c1-31-19(33)15(35-14-10-28-11-29-17(14)22(23,24)25)18(27)30-20(31)32-8-6-21(7-9-32)16(26)12-4-2-3-5-13(12)34-21/h2-5,10-11,16H,6-9,26-27H2,1H3/t16-/m1/s1
InChIKeyRKMPVSVOIJOZFD-MRXNPFEDSA-N
XLogP2.75
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one with MolForge

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Related Compounds

N-[1'-[4-amino-1-methyl-6-oxo-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
CID 156704422
6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
CID 146537294
6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one
CID 159124868
6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 158828142
N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
CID 167294569
6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002582
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
CID 174364123
6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002575
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 155002547
6-amino-5-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one (CID 166568471) is 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one is Cn1c(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c(Sc2cncnc2C(F)(F)F)c1=O.
What is the InChIKey of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one?
The InChIKey is RKMPVSVOIJOZFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-31-19(33)15(35-14-10-28-11-29-17(14)22(23,24)25)18(27)30-20(31)32-8-6-21(7-9-32)16(26)12-4-2-3-5-13(12)34-21/h2-5,10-11,16H,6-9,26-27H2,1H3/t16-/m1/s1.
What are the key properties of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one?
6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one has a molecular weight of 505.53 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-3-methyl-5-[4-(trifluoromethyl)pyrimidin-5-yl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 166568471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).