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

C26H29N9O4S2 — CID 71196419

IUPACbenzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(N(N)c2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)s1
InChIInChI=1S/C26H29N9O4S2/c1-32(2)41(37,38)23-10-9-22(40-23)35(27)25-24-29-14-21(19-13-30-33(3)15-19)34(24)16-20(31-25)11-12-28-26(36)39-17-18-7-5-4-6-8-18/h4-10,13-16H,11-12,17,27H2,1-3H3,(H,28,36)
InChIKeyXAWRQRDDSKLUER-UHFFFAOYSA-N
MW595.71 g/mol
LogP2.92
Rot. Bonds10

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

benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 71196419) has the molecular formula C26H29N9O4S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID71196419
Molecular FormulaC26H29N9O4S2
Molecular Weight595.71 g/mol
Exact Mass595.18
IUPAC Namebenzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(N(N)c2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)s1
InChIInChI=1S/C26H29N9O4S2/c1-32(2)41(37,38)23-10-9-22(40-23)35(27)25-24-29-14-21(19-13-30-33(3)15-19)34(24)16-20(31-25)11-12-28-26(36)39-17-18-7-5-4-6-8-18/h4-10,13-16H,11-12,17,27H2,1-3H3,(H,28,36)
InChIKeyXAWRQRDDSKLUER-UHFFFAOYSA-N
XLogP2.92
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-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-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 71196419) is benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-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-[amino-[5-(dimethylsulfamoyl)thiophen-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-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is CN(C)S(=O)(=O)c1ccc(N(N)c2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)s1.
What is the InChIKey of benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is XAWRQRDDSKLUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O4S2/c1-32(2)41(37,38)23-10-9-22(40-23)35(27)25-24-29-14-21(19-13-30-33(3)15-19)34(24)16-20(31-25)11-12-28-26(36)39-17-18-7-5-4-6-8-18/h4-10,13-16H,11-12,17,27H2,1-3H3,(H,28,36).
What are the key properties of benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 595.71 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-[amino-[5-(dimethylsulfamoyl)thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 71196419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).