3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

C25H32F6N10O5S — CID 87674494

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2nc(Nc3ccncn3)c3c(n2)c(CN2CCS(=O)(=O)CC2)nn3CCOCC(F)(F)F)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31F3N10O3S.C2HF3O2/c1-16-12-35(5-4-28-16)22-31-19-17(13-34-7-10-40(37,38)11-8-34)33-36(6-9-39-14-23(24,25)26)20(19)21(32-22)30-18-2-3-27-15-29-18;3-2(4,5)1(6)7/h2-3,15-16,28H,4-14H2,1H3,(H,27,29,30,31,32);(H,6,7)/t16-;/m1./s1
InChIKeyNBARAHURYSEYCG-PKLMIRHRSA-N
MW698.65 g/mol
LogP1.60
Rot. Bonds9

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 87674494) has the molecular formula C25H32F6N10O5S and a molecular weight of 698.65 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID87674494
Molecular FormulaC25H32F6N10O5S
Molecular Weight698.65 g/mol
Exact Mass698.22
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2nc(Nc3ccncn3)c3c(n2)c(CN2CCS(=O)(=O)CC2)nn3CCOCC(F)(F)F)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31F3N10O3S.C2HF3O2/c1-16-12-35(5-4-28-16)22-31-19-17(13-34-7-10-40(37,38)11-8-34)33-36(6-9-39-14-23(24,25)26)20(19)21(32-22)30-18-2-3-27-15-29-18;3-2(4,5)1(6)7/h2-3,15-16,28H,4-14H2,1H3,(H,27,29,30,31,32);(H,6,7)/t16-;/m1./s1
InChIKeyNBARAHURYSEYCG-PKLMIRHRSA-N
XLogP1.60
TPSA180.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (CID 87674494) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2nc(Nc3ccncn3)c3c(n2)c(CN2CCS(=O)(=O)CC2)nn3CCOCC(F)(F)F)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NBARAHURYSEYCG-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H31F3N10O3S.C2HF3O2/c1-16-12-35(5-4-28-16)22-31-19-17(13-34-7-10-40(37,38)11-8-34)33-36(6-9-39-14-23(24,25)26)20(19)21(32-22)30-18-2-3-27-15-29-18;3-2(4,5)1(6)7/h2-3,15-16,28H,4-14H2,1H3,(H,27,29,30,31,32);(H,6,7)/t16-;/m1./s1.
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 698.65 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87674494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).