3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H34N6O3S — CID 25094409

IUPAC3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(NC(C)C)nc3)cccn12
InChIInChI=1S/C28H34N6O3S/c1-17(2)12-21(15-35)32-28(37)25-24(20-9-11-38-16-20)33-26-22(6-5-10-34(25)26)27(36)30-14-19-7-8-23(29-13-19)31-18(3)4/h5-11,13,16-18,21,35H,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,32,37)/t21-/m0/s1
InChIKeyQCMSZCAQBDDNAC-NRFANRHFSA-N
MW534.69 g/mol
LogP4.34
Rot. Bonds11

About 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25094409) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25094409
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(NC(C)C)nc3)cccn12
InChIInChI=1S/C28H34N6O3S/c1-17(2)12-21(15-35)32-28(37)25-24(20-9-11-38-16-20)33-26-22(6-5-10-34(25)26)27(36)30-14-19-7-8-23(29-13-19)31-18(3)4/h5-11,13,16-18,21,35H,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,32,37)/t21-/m0/s1
InChIKeyQCMSZCAQBDDNAC-NRFANRHFSA-N
XLogP4.34
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25094409) is 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(NC(C)C)nc3)cccn12.
What is the InChIKey of 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is QCMSZCAQBDDNAC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-17(2)12-21(15-35)32-28(37)25-24(20-9-11-38-16-20)33-26-22(6-5-10-34(25)26)27(36)30-14-19-7-8-23(29-13-19)31-18(3)4/h5-11,13,16-18,21,35H,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,32,37)/t21-/m0/s1.
What are the key properties of 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 534.69 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25094409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).