tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C32H37N5O2S — CID 177172753

IUPACtert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccnc3)c2s1
InChIInChI=1S/C32H37N5O2S/c1-22-19-27-30(40-22)29(37-14-6-8-28(37)24-7-5-13-33-21-24)20-26(34-27)23-9-11-25(12-10-23)35-15-17-36(18-16-35)31(38)39-32(2,3)4/h5,7,9-13,19-21,28H,6,8,14-18H2,1-4H3
InChIKeyNGSPJLQVBSUEPW-UHFFFAOYSA-N
MW555.75 g/mol
LogP7.07
Rot. Bonds4

About tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 177172753) has the molecular formula C32H37N5O2S and a molecular weight of 555.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID177172753
Molecular FormulaC32H37N5O2S
Molecular Weight555.75 g/mol
Exact Mass555.27
IUPAC Nametert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccnc3)c2s1
InChIInChI=1S/C32H37N5O2S/c1-22-19-27-30(40-22)29(37-14-6-8-28(37)24-7-5-13-33-21-24)20-26(34-27)23-9-11-25(12-10-23)35-15-17-36(18-16-35)31(38)39-32(2,3)4/h5,7,9-13,19-21,28H,6,8,14-18H2,1-4H3
InChIKeyNGSPJLQVBSUEPW-UHFFFAOYSA-N
XLogP7.07
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172832
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173050
tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177172835
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
CID 141399453
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid
CID 142467377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 177172753) is tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccnc3)c2s1.
What is the InChIKey of tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is NGSPJLQVBSUEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2S/c1-22-19-27-30(40-22)29(37-14-6-8-28(37)24-7-5-13-33-21-24)20-26(34-27)23-9-11-25(12-10-23)35-15-17-36(18-16-35)31(38)39-32(2,3)4/h5,7,9-13,19-21,28H,6,8,14-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 555.75 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177172753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).