6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one

C27H37F3N6O3 — CID 139375805

IUPAC6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C27H37F3N6O3/c1-19(15-27(28,29)30)22(37)36-10-8-26(39,25(17-36)6-3-4-7-25)18-35-9-5-21-20(23(35)38)16-31-24(32-21)34-13-11-33(2)12-14-34/h5,9,16,19,39H,3-4,6-8,10-15,17-18H2,1-2H3/t19-,26?/m1/s1
InChIKeyNLUJTXOJNDBHMX-ICCFGIFFSA-N
MW550.63 g/mol
LogP2.66
Rot. Bonds5

About 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one

6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375805) has the molecular formula C27H37F3N6O3 and a molecular weight of 550.63 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID139375805
Molecular FormulaC27H37F3N6O3
Molecular Weight550.63 g/mol
Exact Mass550.29
IUPAC Name6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C27H37F3N6O3/c1-19(15-27(28,29)30)22(37)36-10-8-26(39,25(17-36)6-3-4-7-25)18-35-9-5-21-20(23(35)38)16-31-24(32-21)34-13-11-33(2)12-14-34/h5,9,16,19,39H,3-4,6-8,10-15,17-18H2,1-2H3/t19-,26?/m1/s1
InChIKeyNLUJTXOJNDBHMX-ICCFGIFFSA-N
XLogP2.66
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)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 163
CID 139375465
US11807646, Example 60
CID 139375523
US11807646, Example 58
CID 139375545
US11807646, Example 56
CID 139375558
US11807646, Example 62
CID 139375575
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

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one (CID 139375805) is 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one is C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is NLUJTXOJNDBHMX-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H37F3N6O3/c1-19(15-27(28,29)30)22(37)36-10-8-26(39,25(17-36)6-3-4-7-25)18-35-9-5-21-20(23(35)38)16-31-24(32-21)34-13-11-33(2)12-14-34/h5,9,16,19,39H,3-4,6-8,10-15,17-18H2,1-2H3/t19-,26?/m1/s1.
What are the key properties of 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one?
6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 550.63 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).