5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

C33H35ClN8O3S — CID 156731593

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 156731593) has the molecular formula C33H35ClN8O3S and a molecular weight of 659.22 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
• PubChem CID: 156731593
• Molecular Formula: C33H35ClN8O3S
• Molecular Weight: 659.22 g/mol
• Exact Mass: 658.22
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
• SMILES: CC.COc1ccc(CNc2ncnc3c2c(Cl)cn3-c2nnc(COc3ccc4ccc(N5CCCC5)nc4c3)s2)c(OC)c1
• InChI: InChI=1S/C31H29ClN8O3S.C2H6/c1-41-21-8-6-20(25(14-21)42-2)15-33-29-28-23(32)16-40(30(28)35-18-34-29)31-38-37-27(44-31)17-43-22-9-5-19-7-10-26(36-24(19)13-22)39-11-3-4-12-39;1-2/h5-10,13-14,16,18H,3-4,11-12,15,17H2,1-2H3,(H,33,34,35);1-2H3
• InChIKey: NZHZJWKSGLOAPL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.22
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (CID 156731593) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is CC.COc1ccc(CNc2ncnc3c2c(Cl)cn3-c2nnc(COc3ccc4ccc(N5CCCC5)nc4c3)s2)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?

The InChIKey is NZHZJWKSGLOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O3S.C2H6/c1-41-21-8-6-20(25(14-21)42-2)15-33-29-28-23(32)16-40(30(28)35-18-34-29)31-38-37-27(44-31)17-43-22-9-5-19-7-10-26(36-24(19)13-22)39-11-3-4-12-39;1-2/h5-10,13-14,16,18H,3-4,11-12,15,17H2,1-2H3,(H,33,34,35);1-2H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 659.22 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 156731593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).