N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

C29H31N5O2S — CID 67973689

IUPACN-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCC(C)CNc1nc(-c2ccc(S(=O)C3CC3)cc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C29H31N5O2S/c1-18(2)15-30-27-28-31-16-26(20-3-5-21(6-4-20)29(35)32-22-9-10-22)34(28)17-25(33-27)19-7-11-23(12-8-19)37(36)24-13-14-24/h3-8,11-12,16-18,22,24H,9-10,13-15H2,1-2H3,(H,30,33)(H,32,35)
InChIKeySDPYCVZDSQSUNN-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.29
Rot. Bonds9

About N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 67973689) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID67973689
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC NameN-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCC(C)CNc1nc(-c2ccc(S(=O)C3CC3)cc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C29H31N5O2S/c1-18(2)15-30-27-28-31-16-26(20-3-5-21(6-4-20)29(35)32-22-9-10-22)34(28)17-25(33-27)19-7-11-23(12-8-19)37(36)24-13-14-24/h3-8,11-12,16-18,22,24H,9-10,13-15H2,1-2H3,(H,30,33)(H,32,35)
InChIKeySDPYCVZDSQSUNN-UHFFFAOYSA-N
XLogP5.29
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 67973689) is N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is CC(C)CNc1nc(-c2ccc(S(=O)C3CC3)cc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12.
What is the InChIKey of N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is SDPYCVZDSQSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-18(2)15-30-27-28-31-16-26(20-3-5-21(6-4-20)29(35)32-22-9-10-22)34(28)17-25(33-27)19-7-11-23(12-8-19)37(36)24-13-14-24/h3-8,11-12,16-18,22,24H,9-10,13-15H2,1-2H3,(H,30,33)(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 513.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-cyclopropylsulfinylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 67973689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).