methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate

C27H29N5O4S — CID 46216171

IUPACmethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cccs2)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1
InChIInChI=1S/C27H29N5O4S/c1-36-25(34)21-5-4-19(23-3-2-12-37-23)13-22(21)32-10-6-18(7-11-32)14-30-26(35)27(8-9-27)31-24(33)20-15-28-17-29-16-20/h2-5,12-13,15-18H,6-11,14H2,1H3,(H,30,35)(H,31,33)
InChIKeyMQNLUILACKXQAQ-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.29
Rot. Bonds8

About methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate

methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate (PubChem CID 46216171) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate
PubChem CID46216171
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Namemethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cccs2)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1
InChIInChI=1S/C27H29N5O4S/c1-36-25(34)21-5-4-19(23-3-2-12-37-23)13-22(21)32-10-6-18(7-11-32)14-30-26(35)27(8-9-27)31-24(33)20-15-28-17-29-16-20/h2-5,12-13,15-18H,6-11,14H2,1H3,(H,30,35)(H,31,33)
InChIKeyMQNLUILACKXQAQ-UHFFFAOYSA-N
XLogP3.29
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate?
The IUPAC name of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate (CID 46216171) is methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate?
The canonical SMILES for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate is COC(=O)c1ccc(-c2cccs2)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate?
The InChIKey is MQNLUILACKXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-36-25(34)21-5-4-19(23-3-2-12-37-23)13-22(21)32-10-6-18(7-11-32)14-30-26(35)27(8-9-27)31-24(33)20-15-28-17-29-16-20/h2-5,12-13,15-18H,6-11,14H2,1H3,(H,30,35)(H,31,33).
What are the key properties of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate?
methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate has a molecular weight of 519.63 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-4-thiophen-2-ylbenzoate is sourced from PubChem (CID 46216171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).