4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide

C26H23ClN6OS — CID 66676271

IUPAC4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2nc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)nccn23)CC1
InChIInChI=1S/C26H23ClN6OS/c27-18-12-16-7-8-19(21-2-1-11-35-21)31-20(16)13-17(18)22-23-24(28)30-9-10-33(23)26(32-22)15-5-3-14(4-6-15)25(29)34/h1-2,7-15H,3-6H2,(H2,28,30)(H2,29,34)
InChIKeyMCPRFDOHQWMHGP-UHFFFAOYSA-N
MW503.03 g/mol
LogP5.67
Rot. Bonds4

About 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide

4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide (PubChem CID 66676271) has the molecular formula C26H23ClN6OS and a molecular weight of 503.03 g/mol. Its IUPAC name is 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
PubChem CID66676271
Molecular FormulaC26H23ClN6OS
Molecular Weight503.03 g/mol
Exact Mass502.13
IUPAC Name4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(c2nc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)nccn23)CC1
InChIInChI=1S/C26H23ClN6OS/c27-18-12-16-7-8-19(21-2-1-11-35-21)31-20(16)13-17(18)22-23-24(28)30-9-10-33(23)26(32-22)15-5-3-14(4-6-15)25(29)34/h1-2,7-15H,3-6H2,(H2,28,30)(H2,29,34)
InChIKeyMCPRFDOHQWMHGP-UHFFFAOYSA-N
XLogP5.67
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide (CID 66676271) is 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(c2nc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)nccn23)CC1.
What is the InChIKey of 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is MCPRFDOHQWMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6OS/c27-18-12-16-7-8-19(21-2-1-11-35-21)31-20(16)13-17(18)22-23-24(28)30-9-10-33(23)26(32-22)15-5-3-14(4-6-15)25(29)34/h1-2,7-15H,3-6H2,(H2,28,30)(H2,29,34).
What are the key properties of 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide?
4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).