N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide

C22H21FN8O2S — CID 90451261

IUPACN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
SMILESNC1=N[C@@]2(c3cccc(NC(=O)c4cnc(CO)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H21FN8O2S/c23-15-5-27-21(28-6-15)31-9-14-11-34-20(24)30-22(14,12-31)13-2-1-3-16(4-13)29-19(33)18-8-25-17(10-32)7-26-18/h1-8,14,32H,9-12H2,(H2,24,30)(H,29,33)/t14-,22+/m0/s1
InChIKeyDIMKSDGXKNXQSU-RCDICMHDSA-N
MW480.53 g/mol
LogP1.54
Rot. Bonds5

About N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide (PubChem CID 90451261) has the molecular formula C22H21FN8O2S and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
PubChem CID90451261
Molecular FormulaC22H21FN8O2S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
SMILESNC1=N[C@@]2(c3cccc(NC(=O)c4cnc(CO)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H21FN8O2S/c23-15-5-27-21(28-6-15)31-9-14-11-34-20(24)30-22(14,12-31)13-2-1-3-16(4-13)29-19(33)18-8-25-17(10-32)7-26-18/h1-8,14,32H,9-12H2,(H2,24,30)(H,29,33)/t14-,22+/m0/s1
InChIKeyDIMKSDGXKNXQSU-RCDICMHDSA-N
XLogP1.54
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide (CID 90451261) is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide is NC1=N[C@@]2(c3cccc(NC(=O)c4cnc(CO)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide?
The InChIKey is DIMKSDGXKNXQSU-RCDICMHDSA-N. The full InChI is InChI=1S/C22H21FN8O2S/c23-15-5-27-21(28-6-15)31-9-14-11-34-20(24)30-22(14,12-31)13-2-1-3-16(4-13)29-19(33)18-8-25-17(10-32)7-26-18/h1-8,14,32H,9-12H2,(H2,24,30)(H,29,33)/t14-,22+/m0/s1.
What are the key properties of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide?
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 90451261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).