N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide

C28H25N7O4S — CID 123133229

IUPACN-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1
InChIInChI=1S/C28H25N7O4S/c1-40(37,38)33-28(36)24-11-7-20(16-29-24)25-17-30-26(34-12-14-39-15-13-34)27-32-22(18-35(25)27)10-9-21-8-6-19-4-2-3-5-23(19)31-21/h2-11,16-18H,12-15H2,1H3,(H,33,36)/b10-9+
InChIKeyQPMBOIURUKJSKK-MDZDMXLPSA-N
MW555.62 g/mol
LogP3.04
Rot. Bonds6

About N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide

N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide (PubChem CID 123133229) has the molecular formula C28H25N7O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide
PubChem CID123133229
Molecular FormulaC28H25N7O4S
Molecular Weight555.62 g/mol
Exact Mass555.17
IUPAC NameN-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1
InChIInChI=1S/C28H25N7O4S/c1-40(37,38)33-28(36)24-11-7-20(16-29-24)25-17-30-26(34-12-14-39-15-13-34)27-32-22(18-35(25)27)10-9-21-8-6-19-4-2-3-5-23(19)31-21/h2-11,16-18H,12-15H2,1H3,(H,33,36)/b10-9+
InChIKeyQPMBOIURUKJSKK-MDZDMXLPSA-N
XLogP3.04
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide?
The IUPAC name of N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide (CID 123133229) is N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide is CS(=O)(=O)NC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1.
What is the InChIKey of N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide?
The InChIKey is QPMBOIURUKJSKK-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H25N7O4S/c1-40(37,38)33-28(36)24-11-7-20(16-29-24)25-17-30-26(34-12-14-39-15-13-34)27-32-22(18-35(25)27)10-9-21-8-6-19-4-2-3-5-23(19)31-21/h2-11,16-18H,12-15H2,1H3,(H,33,36)/b10-9+.
What are the key properties of N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide?
N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123133229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).