N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide

C31H32FN5O3S — CID 70953750

IUPACN-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(NC(C)=O)ccc2S)ccc1F
InChIInChI=1S/C31H32FN5O3S/c1-3-40-27-16-20(6-10-25(27)32)29(36-21-7-9-23-19(15-21)12-13-34-30(23)33)31(39)37-14-4-5-26(37)24-17-22(35-18(2)38)8-11-28(24)41/h6-13,15-17,26,29,36,41H,3-5,14H2,1-2H3,(H2,33,34)(H,35,38)
InChIKeyBZGNZORFNCNLLN-UHFFFAOYSA-N
MW573.69 g/mol
LogP6.12
Rot. Bonds8

About N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide

N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide (PubChem CID 70953750) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide
PubChem CID70953750
Molecular FormulaC31H32FN5O3S
Molecular Weight573.69 g/mol
Exact Mass573.22
IUPAC NameN-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(NC(C)=O)ccc2S)ccc1F
InChIInChI=1S/C31H32FN5O3S/c1-3-40-27-16-20(6-10-25(27)32)29(36-21-7-9-23-19(15-21)12-13-34-30(23)33)31(39)37-14-4-5-26(37)24-17-22(35-18(2)38)8-11-28(24)41/h6-13,15-17,26,29,36,41H,3-5,14H2,1-2H3,(H2,33,34)(H,35,38)
InChIKeyBZGNZORFNCNLLN-UHFFFAOYSA-N
XLogP6.12
TPSA109.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide?
The IUPAC name of N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide (CID 70953750) is N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide.
What is the SMILES notation for N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide?
The canonical SMILES for N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(NC(C)=O)ccc2S)ccc1F.
What is the InChIKey of N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide?
The InChIKey is BZGNZORFNCNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-3-40-27-16-20(6-10-25(27)32)29(36-21-7-9-23-19(15-21)12-13-34-30(23)33)31(39)37-14-4-5-26(37)24-17-22(35-18(2)38)8-11-28(24)41/h6-13,15-17,26,29,36,41H,3-5,14H2,1-2H3,(H2,33,34)(H,35,38).
What are the key properties of N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide?
N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide has a molecular weight of 573.69 g/mol, XLogP of 6.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide is sourced from PubChem (CID 70953750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).