tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C37H49N9O3 — CID 166458375

About tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166458375) has the molecular formula C37H49N9O3 and a molecular weight of 667.86 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166458375
• Molecular Formula: C37H49N9O3
• Molecular Weight: 667.86 g/mol
• Exact Mass: 667.40
• IUPAC Name: tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CC3CN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3C2)cn1
• InChI: InChI=1S/C37H49N9O3/c1-22-32-28(11-29(38)27-7-5-6-8-31(27)47)33(39)42-30(32)9-10-46(22)34-40-14-26(15-41-34)44-18-23-16-43(17-24(23)19-44)25-12-37(13-25)20-45(21-37)35(48)49-36(2,3)4/h5-8,11,14-15,22-25,42,47H,9-10,12-13,16-21,38-39H2,1-4H3/b29-11-
• InChIKey: PMKACLXIXXZRNE-KYMQWJLESA-N
• XLogP: 4.44
• TPSA: 153.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.86
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166458375) is tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CC3CN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3C2)cn1.

What is the InChIKey of tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is PMKACLXIXXZRNE-KYMQWJLESA-N. The full InChI is InChI=1S/C37H49N9O3/c1-22-32-28(11-29(38)27-7-5-6-8-31(27)47)33(39)42-30(32)9-10-46(22)34-40-14-26(15-41-34)44-18-23-16-43(17-24(23)19-44)25-12-37(13-25)20-45(21-37)35(48)49-36(2,3)4/h5-8,11,14-15,22-25,42,47H,9-10,12-13,16-21,38-39H2,1-4H3/b29-11-.

What are the key properties of tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 667.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).