6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane

C51H71N11O5 — CID 166458455

About 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane

6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane (PubChem CID 166458455) has the molecular formula C51H71N11O5 and a molecular weight of 918.20 g/mol. Its IUPAC name is 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane.

Molecular Properties

• Compound Name: 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane
• PubChem CID: 166458455
• Molecular Formula: C51H71N11O5
• Molecular Weight: 918.20 g/mol
• Exact Mass: 917.56
• IUPAC Name: 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane
• SMILES: C=C1OCCC/C1=C/C.CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)NC(C(=O)N3CCCC3C(N)=O)C(C)(C)C)C4)CC2)cn1
• InChI: InChI=1S/C43H59N11O4.C8H12O/c1-25-35-30(18-31(44)29-8-5-6-10-34(29)55)37(45)49-32(35)13-17-53(25)40-47-21-27(22-48-40)26-11-15-51(16-12-26)28-19-43(20-28)23-52(24-43)41(58)50-36(42(2,3)4)39(57)54-14-7-9-33(54)38(46)56;1-3-8-5-4-6-9-7(8)2/h5-6,8,10,18,21-22,25-26,28,33,36,49,55H,7,9,11-17,19-20,23-24,44-45H2,1-4H3,(H2,46,56)(H,50,58);3H,2,4-6H2,1H3/b31-18-;8-3-
• InChIKey: KPQHLMVOXJNTOM-CTZOAILVSA-N
• XLogP: 6.17
• TPSA: 225.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	918.20
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane?

The IUPAC name of 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane (CID 166458455) is 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane.

What is the SMILES notation for 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane?

The canonical SMILES for 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane is C=C1OCCC/C1=C/C.CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)NC(C(=O)N3CCCC3C(N)=O)C(C)(C)C)C4)CC2)cn1.

What is the InChIKey of 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane?

The InChIKey is KPQHLMVOXJNTOM-CTZOAILVSA-N. The full InChI is InChI=1S/C43H59N11O4.C8H12O/c1-25-35-30(18-31(44)29-8-5-6-10-34(29)55)37(45)49-32(35)13-17-53(25)40-47-21-27(22-48-40)26-11-15-51(16-12-26)28-19-43(20-28)23-52(24-43)41(58)50-36(42(2,3)4)39(57)54-14-7-9-33(54)38(46)56;1-3-8-5-4-6-9-7(8)2/h5-6,8,10,18,21-22,25-26,28,33,36,49,55H,7,9,11-17,19-20,23-24,44-45H2,1-4H3,(H2,46,56)(H,50,58);3H,2,4-6H2,1H3/b31-18-;8-3-.

What are the key properties of 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane?

6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane has a molecular weight of 918.20 g/mol, XLogP of 6.17, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[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]piperidin-1-yl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide;(3Z)-3-ethylidene-2-methylideneoxane is sourced from PubChem (CID 166458455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).