2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one

C24H32F3N5O4S — CID 139375575

IUPAC2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N=S(C)(C)=O)ncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C24H32F3N5O4S/c1-16(12-24(25,26)27)19(33)32-11-9-23(35,22(14-32)7-4-5-8-22)15-31-10-6-18-17(20(31)34)13-28-21(29-18)30-37(2,3)36/h6,10,13,16,35H,4-5,7-9,11-12,14-15H2,1-3H3/t16-,23?/m1/s1
InChIKeyNYARNVXIFUGCMJ-ADRQNKRLSA-N
MW543.61 g/mol
LogP3.26
Rot. Bonds5

About 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one

2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375575) has the molecular formula C24H32F3N5O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID139375575
Molecular FormulaC24H32F3N5O4S
Molecular Weight543.61 g/mol
Exact Mass543.21
IUPAC Name2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N=S(C)(C)=O)ncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C24H32F3N5O4S/c1-16(12-24(25,26)27)19(33)32-11-9-23(35,22(14-32)7-4-5-8-22)15-31-10-6-18-17(20(31)34)13-28-21(29-18)30-37(2,3)36/h6,10,13,16,35H,4-5,7-9,11-12,14-15H2,1-3H3/t16-,23?/m1/s1
InChIKeyNYARNVXIFUGCMJ-ADRQNKRLSA-N
XLogP3.26
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one with MolForge

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Launch Full Analysis

Related Compounds

US11807646, Example 158
CID 139372631
US11807646, Example 63
CID 139375394
US11807646, Example 60
CID 139375523
US11807646, Example 58
CID 139375545
US11807646, Example 56
CID 139375558
US11807646, Example 61
CID 139375805
US11807646, Example 55
CID 139375807
US11807646, Example 57
CID 139375817
US11807646, Example 59
CID 139375395
US11807646, Example 159
CID 139375811
6-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methoxypyrido[4,3-d]pyrimidin-5-one
CID 139375381
6-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one
CID 139375385

Frequently Asked Questions

What is the IUPAC name of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 139375575) is 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one is C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N=S(C)(C)=O)ncc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is NYARNVXIFUGCMJ-ADRQNKRLSA-N. The full InChI is InChI=1S/C24H32F3N5O4S/c1-16(12-24(25,26)27)19(33)32-11-9-23(35,22(14-32)7-4-5-8-22)15-31-10-6-18-17(20(31)34)13-28-21(29-18)30-37(2,3)36/h6,10,13,16,35H,4-5,7-9,11-12,14-15H2,1-3H3/t16-,23?/m1/s1.
What are the key properties of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 543.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).