benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C26H26N8O3S — CID 58873907

IUPACbenzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(N)=O
InChIInChI=1S/C26H26N8O3S/c1-16-10-21(38-22(16)23(27)35)32-24-25-29-12-20(18-11-30-33(2)13-18)34(25)14-19(31-24)8-9-28-26(36)37-15-17-6-4-3-5-7-17/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,35)(H,28,36)(H,31,32)
InChIKeySRJALADAYDEEFG-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.81
Rot. Bonds9

About benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 58873907) has the molecular formula C26H26N8O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID58873907
Molecular FormulaC26H26N8O3S
Molecular Weight530.61 g/mol
Exact Mass530.18
IUPAC Namebenzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(N)=O
InChIInChI=1S/C26H26N8O3S/c1-16-10-21(38-22(16)23(27)35)32-24-25-29-12-20(18-11-30-33(2)13-18)34(25)14-19(31-24)8-9-28-26(36)37-15-17-6-4-3-5-7-17/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,35)(H,28,36)(H,31,32)
InChIKeySRJALADAYDEEFG-UHFFFAOYSA-N
XLogP3.81
TPSA141.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 58873907) is benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(N)=O.
What is the InChIKey of benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is SRJALADAYDEEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3S/c1-16-10-21(38-22(16)23(27)35)32-24-25-29-12-20(18-11-30-33(2)13-18)34(25)14-19(31-24)8-9-28-26(36)37-15-17-6-4-3-5-7-17/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,35)(H,28,36)(H,31,32).
What are the key properties of benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 530.61 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 58873907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).