tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H41N9O5S2 — CID 58874007

IUPACtert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H41N9O5S2/c1-20-14-26(47-27(20)30(42)35-23-9-12-40(13-10-23)48(6,44)45)37-28-29-33-16-25(22-15-34-38(5)17-22)41(29)19-24(36-28)21-8-7-11-39(18-21)31(43)46-32(2,3)4/h8,14-17,19,23H,7,9-13,18H2,1-6H3,(H,35,42)(H,36,37)
InChIKeyJOAUFLLOEUSCQB-UHFFFAOYSA-N
MW695.87 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58874007) has the molecular formula C32H41N9O5S2 and a molecular weight of 695.87 g/mol. Its IUPAC name is tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58874007
Molecular FormulaC32H41N9O5S2
Molecular Weight695.87 g/mol
Exact Mass695.27
IUPAC Nametert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H41N9O5S2/c1-20-14-26(47-27(20)30(42)35-23-9-12-40(13-10-23)48(6,44)45)37-28-29-33-16-25(22-15-34-38(5)17-22)41(29)19-24(36-28)21-8-7-11-39(18-21)31(43)46-32(2,3)4/h8,14-17,19,23H,7,9-13,18H2,1-6H3,(H,35,42)(H,36,37)
InChIKeyJOAUFLLOEUSCQB-UHFFFAOYSA-N
XLogP4.42
TPSA156.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58874007) is tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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 JOAUFLLOEUSCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O5S2/c1-20-14-26(47-27(20)30(42)35-23-9-12-40(13-10-23)48(6,44)45)37-28-29-33-16-25(22-15-34-38(5)17-22)41(29)19-24(36-28)21-8-7-11-39(18-21)31(43)46-32(2,3)4/h8,14-17,19,23H,7,9-13,18H2,1-6H3,(H,35,42)(H,36,37).
What are the key properties of tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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 695.87 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[8-[[4-methyl-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]thiophen-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 58874007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).