(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide

C27H36N8O3S — CID 178052633

IUPAC(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C)=C\C(=N\[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C2OC2[C@]2(C)CCS2(=O)=O)C[C@@H]1C
InChIInChI=1S/C27H36N8O3S/c1-16(19(29)11-28)10-20(30)35-14-27(6-5-7-27)21-23(31-15-32-24(21)35)33-12-18(3)34(13-17(33)2)25-22(38-25)26(4)8-9-39(26,36)37/h10,15,17-18,22,25,29-30H,5-9,12-14H2,1-4H3/b16-10-,29-19+,30-20-/t17-,18+,22?,25?,26-/m0/s1
InChIKeyDHAGBIYGOUARMR-NODVMGABSA-N
MW552.71 g/mol
LogP2.39
Rot. Bonds5

About (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide

(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide (PubChem CID 178052633) has the molecular formula C27H36N8O3S and a molecular weight of 552.71 g/mol. Its IUPAC name is (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide.

Molecular Properties

Compound Name(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide
PubChem CID178052633
Molecular FormulaC27H36N8O3S
Molecular Weight552.71 g/mol
Exact Mass552.26
IUPAC Name(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C)=C\C(=N\[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C2OC2[C@]2(C)CCS2(=O)=O)C[C@@H]1C
InChIInChI=1S/C27H36N8O3S/c1-16(19(29)11-28)10-20(30)35-14-27(6-5-7-27)21-23(31-15-32-24(21)35)33-12-18(3)34(13-17(33)2)25-22(38-25)26(4)8-9-39(26,36)37/h10,15,17-18,22,25,29-30H,5-9,12-14H2,1-4H3/b16-10-,29-19+,30-20-/t17-,18+,22?,25?,26-/m0/s1
InChIKeyDHAGBIYGOUARMR-NODVMGABSA-N
XLogP2.39
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide?
The IUPAC name of (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide (CID 178052633) is (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide.
What is the SMILES notation for (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide?
The canonical SMILES for (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide is [H]/N=C(C#N)/C(C)=C\C(=N\[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C2OC2[C@]2(C)CCS2(=O)=O)C[C@@H]1C.
What is the InChIKey of (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide?
The InChIKey is DHAGBIYGOUARMR-NODVMGABSA-N. The full InChI is InChI=1S/C27H36N8O3S/c1-16(19(29)11-28)10-20(30)35-14-27(6-5-7-27)21-23(31-15-32-24(21)35)33-12-18(3)34(13-17(33)2)25-22(38-25)26(4)8-9-39(26,36)37/h10,15,17-18,22,25,29-30H,5-9,12-14H2,1-4H3/b16-10-,29-19+,30-20-/t17-,18+,22?,25?,26-/m0/s1.
What are the key properties of (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide?
(Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide has a molecular weight of 552.71 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(2S,5R)-2,5-dimethyl-4-[3-[(2S)-2-methyl-1,1-dioxothietan-2-yl]oxiran-2-yl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methylbut-2-enimidoyl cyanide is sourced from PubChem (CID 178052633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).