N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide

C28H33F4N5O2S — CID 88530448

IUPACN-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide
SMILESCC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccncn4)ccc3F)CO2)C1
InChIInChI=1S/C28H33F4N5O2S/c1-15(2)28(32)22(30)8-16(3)11-27(28,31)23-9-17-12-40-25(33)37-26(17,13-39-23)19-10-18(4-5-20(19)29)36-24(38)21-6-7-34-14-35-21/h4-7,10,14-17,22-23H,8-9,11-13H2,1-3H3,(H2,33,37)(H,36,38)/t16?,17-,22?,23+,26-,27?,28?/m0/s1
InChIKeyRAANTHOKZILRIN-LASPWTGRSA-N
MW579.66 g/mol
LogP5.37
Rot. Bonds5

About N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide

N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide (PubChem CID 88530448) has the molecular formula C28H33F4N5O2S and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide
PubChem CID88530448
Molecular FormulaC28H33F4N5O2S
Molecular Weight579.66 g/mol
Exact Mass579.23
IUPAC NameN-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide
SMILESCC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccncn4)ccc3F)CO2)C1
InChIInChI=1S/C28H33F4N5O2S/c1-15(2)28(32)22(30)8-16(3)11-27(28,31)23-9-17-12-40-25(33)37-26(17,13-39-23)19-10-18(4-5-20(19)29)36-24(38)21-6-7-34-14-35-21/h4-7,10,14-17,22-23H,8-9,11-13H2,1-3H3,(H2,33,37)(H,36,38)/t16?,17-,22?,23+,26-,27?,28?/m0/s1
InChIKeyRAANTHOKZILRIN-LASPWTGRSA-N
XLogP5.37
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide (CID 88530448) is N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide is CC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccncn4)ccc3F)CO2)C1.
What is the InChIKey of N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide?
The InChIKey is RAANTHOKZILRIN-LASPWTGRSA-N. The full InChI is InChI=1S/C28H33F4N5O2S/c1-15(2)28(32)22(30)8-16(3)11-27(28,31)23-9-17-12-40-25(33)37-26(17,13-39-23)19-10-18(4-5-20(19)29)36-24(38)21-6-7-34-14-35-21/h4-7,10,14-17,22-23H,8-9,11-13H2,1-3H3,(H2,33,37)(H,36,38)/t16?,17-,22?,23+,26-,27?,28?/m0/s1.
What are the key properties of N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide?
N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 88530448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).