[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C26H27N5O3S — CID 55541720

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)Nc4cccc5ncccc45)CC3)c2c1C
InChIInChI=1S/C26H27N5O3S/c1-15-17(3)35-25-22(15)23(28-14-29-25)31-12-9-18(10-13-31)26(33)34-16(2)24(32)30-21-8-4-7-20-19(21)6-5-11-27-20/h4-8,11,14,16,18H,9-10,12-13H2,1-3H3,(H,30,32)
InChIKeyAJPMEWSPAQREEY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.64
Rot. Bonds5

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 55541720) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID55541720
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)Nc4cccc5ncccc45)CC3)c2c1C
InChIInChI=1S/C26H27N5O3S/c1-15-17(3)35-25-22(15)23(28-14-29-25)31-12-9-18(10-13-31)26(33)34-16(2)24(32)30-21-8-4-7-20-19(21)6-5-11-27-20/h4-8,11,14,16,18H,9-10,12-13H2,1-3H3,(H,30,32)
InChIKeyAJPMEWSPAQREEY-UHFFFAOYSA-N
XLogP4.64
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 55373494
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
CID 56543060
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 78855921
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38542466
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835735

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 55541720) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)Nc4cccc5ncccc45)CC3)c2c1C.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is AJPMEWSPAQREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-15-17(3)35-25-22(15)23(28-14-29-25)31-12-9-18(10-13-31)26(33)34-16(2)24(32)30-21-8-4-7-20-19(21)6-5-11-27-20/h4-8,11,14,16,18H,9-10,12-13H2,1-3H3,(H,30,32).
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 55541720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).