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

C22H20F2N8O2S — CID 90451262

IUPACN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H20F2N8O2S/c23-13-4-28-21(29-5-13)32-8-12-10-35-20(25)31-22(12,11-32)16-3-14(1-2-17(16)24)30-19(34)18-7-26-15(9-33)6-27-18/h1-7,12,33H,8-11H2,(H2,25,31)(H,30,34)/t12-,22-/m0/s1
InChIKeyQCXNZLHREXOUDA-YTEVENLXSA-N
MW498.52 g/mol
LogP1.68
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]-4-fluorophenyl]-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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide (PubChem CID 90451262) has the molecular formula C22H20F2N8O2S and a molecular weight of 498.52 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]-4-fluorophenyl]-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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
PubChem CID90451262
Molecular FormulaC22H20F2N8O2S
Molecular Weight498.52 g/mol
Exact Mass498.14
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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H20F2N8O2S/c23-13-4-28-21(29-5-13)32-8-12-10-35-20(25)31-22(12,11-32)16-3-14(1-2-17(16)24)30-19(34)18-7-26-15(9-33)6-27-18/h1-7,12,33H,8-11H2,(H2,25,31)(H,30,34)/t12-,22-/m0/s1
InChIKeyQCXNZLHREXOUDA-YTEVENLXSA-N
XLogP1.68
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.68
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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide with MolForge

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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]-4-fluorophenyl]-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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide (CID 90451262) 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]-4-fluorophenyl]-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]-4-fluorophenyl]-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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccc3F)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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide?
The InChIKey is QCXNZLHREXOUDA-YTEVENLXSA-N. The full InChI is InChI=1S/C22H20F2N8O2S/c23-13-4-28-21(29-5-13)32-8-12-10-35-20(25)31-22(12,11-32)16-3-14(1-2-17(16)24)30-19(34)18-7-26-15(9-33)6-27-18/h1-7,12,33H,8-11H2,(H2,25,31)(H,30,34)/t12-,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]-4-fluorophenyl]-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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 1.68, 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]-4-fluorophenyl]-5-(hydroxymethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 90451262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).