tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H37N7O4S — CID 58873953

IUPACtert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C(C)C
InChIInChI=1S/C30H37N7O4S/c1-8-40-28(38)25-21(18(2)3)12-24(42-25)34-26-27-31-14-23(20-13-32-35(7)15-20)37(27)17-22(33-26)19-10-9-11-36(16-19)29(39)41-30(4,5)6/h10,12-15,17-18H,8-9,11,16H2,1-7H3,(H,33,34)
InChIKeyKDVVAIGSVZZROU-UHFFFAOYSA-N
MW591.74 g/mol
LogP6.26
Rot. Bonds7

About tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58873953) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58873953
Molecular FormulaC30H37N7O4S
Molecular Weight591.74 g/mol
Exact Mass591.26
IUPAC Nametert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C(C)C
InChIInChI=1S/C30H37N7O4S/c1-8-40-28(38)25-21(18(2)3)12-24(42-25)34-26-27-31-14-23(20-13-32-35(7)15-20)37(27)17-22(33-26)19-10-9-11-36(16-19)29(39)41-30(4,5)6/h10,12-15,17-18H,8-9,11,16H2,1-7H3,(H,33,34)
InChIKeyKDVVAIGSVZZROU-UHFFFAOYSA-N
XLogP6.26
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58873953) is tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C(C)C.
What is the InChIKey of tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KDVVAIGSVZZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-8-40-28(38)25-21(18(2)3)12-24(42-25)34-26-27-31-14-23(20-13-32-35(7)15-20)37(27)17-22(33-26)19-10-9-11-36(16-19)29(39)41-30(4,5)6/h10,12-15,17-18H,8-9,11,16H2,1-7H3,(H,33,34).
What are the key properties of tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 591.74 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).