2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane

C37H47N7O2 — CID 170581405

IUPAC2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane
SMILESCC.COC.Cc1ccccc1-c1cc2c(cc(C3CCN(c4ncc(C5=NCC(C(C=O)C(C)C)=C5)cn4)C3)n2C2CC2)nn1
InChIInChI=1S/C33H35N7O.C2H6O.C2H6/c1-20(2)27(19-41)23-12-28(34-15-23)24-16-35-33(36-17-24)39-11-10-22(18-39)31-14-30-32(40(31)25-8-9-25)13-29(37-38-30)26-7-5-4-6-21(26)3;1-3-2;1-2/h4-7,12-14,16-17,19-20,22,25,27H,8-11,15,18H2,1-3H3;1-2H3;1-2H3
InChIKeyNIYYLWSCZRNFJK-UHFFFAOYSA-N
MW621.83 g/mol
LogP7.01
Rot. Bonds8

About 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane

2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane (PubChem CID 170581405) has the molecular formula C37H47N7O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane.

Molecular Properties

Compound Name2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane
PubChem CID170581405
Molecular FormulaC37H47N7O2
Molecular Weight621.83 g/mol
Exact Mass621.38
IUPAC Name2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane
SMILESCC.COC.Cc1ccccc1-c1cc2c(cc(C3CCN(c4ncc(C5=NCC(C(C=O)C(C)C)=C5)cn4)C3)n2C2CC2)nn1
InChIInChI=1S/C33H35N7O.C2H6O.C2H6/c1-20(2)27(19-41)23-12-28(34-15-23)24-16-35-33(36-17-24)39-11-10-22(18-39)31-14-30-32(40(31)25-8-9-25)13-29(37-38-30)26-7-5-4-6-21(26)3;1-3-2;1-2/h4-7,12-14,16-17,19-20,22,25,27H,8-11,15,18H2,1-3H3;1-2H3;1-2H3
InChIKeyNIYYLWSCZRNFJK-UHFFFAOYSA-N
XLogP7.01
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane?
The IUPAC name of 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane (CID 170581405) is 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane.
What is the SMILES notation for 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane?
The canonical SMILES for 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane is CC.COC.Cc1ccccc1-c1cc2c(cc(C3CCN(c4ncc(C5=NCC(C(C=O)C(C)C)=C5)cn4)C3)n2C2CC2)nn1.
What is the InChIKey of 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane?
The InChIKey is NIYYLWSCZRNFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O.C2H6O.C2H6/c1-20(2)27(19-41)23-12-28(34-15-23)24-16-35-33(36-17-24)39-11-10-22(18-39)31-14-30-32(40(31)25-8-9-25)13-29(37-38-30)26-7-5-4-6-21(26)3;1-3-2;1-2/h4-7,12-14,16-17,19-20,22,25,27H,8-11,15,18H2,1-3H3;1-2H3;1-2H3.
What are the key properties of 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane?
2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane has a molecular weight of 621.83 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-[5-cyclopropyl-3-(2-methylphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-2H-pyrrol-3-yl]-3-methylbutanal;ethane;methoxymethane is sourced from PubChem (CID 170581405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).