tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

C26H28FN9O4S — CID 130230418

About tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 130230418) has the molecular formula C26H28FN9O4S and a molecular weight of 581.63 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
• PubChem CID: 130230418
• Molecular Formula: C26H28FN9O4S
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.20
• IUPAC Name: tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
• InChI: InChI=1S/C26H28FN9O4S/c1-25(2,3)40-24(39)34-23-35-26(14-36(11-15(26)13-41-23)22-31-7-16(27)8-32-22)20-6-17(4-5-28-20)33-21(38)19-10-29-18(12-37)9-30-19/h4-10,15,37H,11-14H2,1-3H3,(H,28,33,38)(H,34,35,39)/t15-,26-/m0/s1
• InChIKey: MQHCFUSYBRAYSL-HAWMADMCSA-N
• XLogP: 2.50
• TPSA: 167.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (CID 130230418) is tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccn3)CN(c3ncc(F)cn3)C[C@H]2CS1.

What is the InChIKey of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?

The InChIKey is MQHCFUSYBRAYSL-HAWMADMCSA-N. The full InChI is InChI=1S/C26H28FN9O4S/c1-25(2,3)40-24(39)34-23-35-26(14-36(11-15(26)13-41-23)22-31-7-16(27)8-32-22)20-6-17(4-5-28-20)33-21(38)19-10-29-18(12-37)9-30-19/h4-10,15,37H,11-14H2,1-3H3,(H,28,33,38)(H,34,35,39)/t15-,26-/m0/s1.

What are the key properties of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?

tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 581.63 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 130230418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).