1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one

C22H27BrF2N10O — CID 121300628

About 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one

1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 121300628) has the molecular formula C22H27BrF2N10O and a molecular weight of 565.43 g/mol. Its IUPAC name is 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

• Compound Name: 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one
• PubChem CID: 121300628
• Molecular Formula: C22H27BrF2N10O
• Molecular Weight: 565.43 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one
• SMILES: Cn1nnn(-c2cc(Nc3ncc(F)c(N[C@H]4CC(C)(C)N5CCC[C@@]5(N)C4)n3)c(F)cc2Br)c1=O
• InChI: InChI=1S/C22H27BrF2N10O/c1-21(2)9-12(10-22(26)5-4-6-34(21)22)28-18-15(25)11-27-19(30-18)29-16-8-17(13(23)7-14(16)24)35-20(36)33(3)31-32-35/h7-8,11-12H,4-6,9-10,26H2,1-3H3,(H2,27,28,29,30)/t12-,22-/m0/s1
• InChIKey: TWRNFGBPDYHCPE-YTEVENLXSA-N
• XLogP: 2.64
• TPSA: 131.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one?

The IUPAC name of 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one (CID 121300628) is 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one.

What is the SMILES notation for 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one?

The canonical SMILES for 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(Nc3ncc(F)c(N[C@H]4CC(C)(C)N5CCC[C@@]5(N)C4)n3)c(F)cc2Br)c1=O.

What is the InChIKey of 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one?

The InChIKey is TWRNFGBPDYHCPE-YTEVENLXSA-N. The full InChI is InChI=1S/C22H27BrF2N10O/c1-21(2)9-12(10-22(26)5-4-6-34(21)22)28-18-15(25)11-27-19(30-18)29-16-8-17(13(23)7-14(16)24)35-20(36)33(3)31-32-35/h7-8,11-12H,4-6,9-10,26H2,1-3H3,(H2,27,28,29,30)/t12-,22-/m0/s1.

What are the key properties of 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one?

1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 565.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).