5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine

C28H36N4S — CID 145436166

IUPAC5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine
SMILESCCc1c(C)c2nc(-c3cccnc3C(C)CC)cc(NCc3csc(C)c3)c2n1C(C)C
InChIInChI=1S/C28H36N4S/c1-8-18(5)26-22(11-10-12-29-26)23-14-24(30-15-21-13-19(6)33-16-21)28-27(31-23)20(7)25(9-2)32(28)17(3)4/h10-14,16-18H,8-9,15H2,1-7H3,(H,30,31)
InChIKeyKBOZEQOJJDYXQN-UHFFFAOYSA-N
MW460.69 g/mol
LogP8.05
Rot. Bonds8

About 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine

5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine (PubChem CID 145436166) has the molecular formula C28H36N4S and a molecular weight of 460.69 g/mol. Its IUPAC name is 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine
PubChem CID145436166
Molecular FormulaC28H36N4S
Molecular Weight460.69 g/mol
Exact Mass460.27
IUPAC Name5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine
SMILESCCc1c(C)c2nc(-c3cccnc3C(C)CC)cc(NCc3csc(C)c3)c2n1C(C)C
InChIInChI=1S/C28H36N4S/c1-8-18(5)26-22(11-10-12-29-26)23-14-24(30-15-21-13-19(6)33-16-21)28-27(31-23)20(7)25(9-2)32(28)17(3)4/h10-14,16-18H,8-9,15H2,1-7H3,(H,30,31)
InChIKeyKBOZEQOJJDYXQN-UHFFFAOYSA-N
XLogP8.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine?
The IUPAC name of 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine (CID 145436166) is 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine.
What is the SMILES notation for 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine?
The canonical SMILES for 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine is CCc1c(C)c2nc(-c3cccnc3C(C)CC)cc(NCc3csc(C)c3)c2n1C(C)C.
What is the InChIKey of 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine?
The InChIKey is KBOZEQOJJDYXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4S/c1-8-18(5)26-22(11-10-12-29-26)23-14-24(30-15-21-13-19(6)33-16-21)28-27(31-23)20(7)25(9-2)32(28)17(3)4/h10-14,16-18H,8-9,15H2,1-7H3,(H,30,31).
What are the key properties of 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine?
5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 460.69 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 145436166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).