4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C23H33N7O4S2 — CID 91244954

IUPAC4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2ccc(C)o2)C(C)(C)C)NCN3)c1O
InChIInChI=1S/C23H33N7O4S2/c1-7-30(8-2)36(32,33)22-16(31)14(11-35-22)26-20-21(29-19-18(28-20)24-12-25-19)27-17(23(4,5)6)15-10-9-13(3)34-15/h9-11,17,31H,7-8,12H2,1-6H3,(H2,24,26,28)(H2,25,27,29)/t17-/m0/s1
InChIKeyILKVWSCQCACXFQ-KRWDZBQOSA-N
MW535.70 g/mol
LogP4.91
Rot. Bonds9

About 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 91244954) has the molecular formula C23H33N7O4S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
PubChem CID91244954
Molecular FormulaC23H33N7O4S2
Molecular Weight535.70 g/mol
Exact Mass535.20
IUPAC Name4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2ccc(C)o2)C(C)(C)C)NCN3)c1O
InChIInChI=1S/C23H33N7O4S2/c1-7-30(8-2)36(32,33)22-16(31)14(11-35-22)26-20-21(29-19-18(28-20)24-12-25-19)27-17(23(4,5)6)15-10-9-13(3)34-15/h9-11,17,31H,7-8,12H2,1-6H3,(H2,24,26,28)(H2,25,27,29)/t17-/m0/s1
InChIKeyILKVWSCQCACXFQ-KRWDZBQOSA-N
XLogP4.91
TPSA144.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The IUPAC name of 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 91244954) is 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.
What is the SMILES notation for 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The canonical SMILES for 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2ccc(C)o2)C(C)(C)C)NCN3)c1O.
What is the InChIKey of 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The InChIKey is ILKVWSCQCACXFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N7O4S2/c1-7-30(8-2)36(32,33)22-16(31)14(11-35-22)26-20-21(29-19-18(28-20)24-12-25-19)27-17(23(4,5)6)15-10-9-13(3)34-15/h9-11,17,31H,7-8,12H2,1-6H3,(H2,24,26,28)(H2,25,27,29)/t17-/m0/s1.
What are the key properties of 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 535.70 g/mol, XLogP of 4.91, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 91244954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).