methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate

C28H26N4O4S — CID 57405708

IUPACmethyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1(c2ccc(-c3cnc(N)nc3)cc2)CCOCC1
InChIInChI=1S/C28H26N4O4S/c1-35-25(33)24-22(15-23(37-24)19-5-3-2-4-6-19)32-26(34)28(11-13-36-14-12-28)21-9-7-18(8-10-21)20-16-30-27(29)31-17-20/h2-10,15-17H,11-14H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyPNCUKPPIUNYSEF-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate

methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 57405708) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID57405708
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Namemethyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1(c2ccc(-c3cnc(N)nc3)cc2)CCOCC1
InChIInChI=1S/C28H26N4O4S/c1-35-25(33)24-22(15-23(37-24)19-5-3-2-4-6-19)32-26(34)28(11-13-36-14-12-28)21-9-7-18(8-10-21)20-16-30-27(29)31-17-20/h2-10,15-17H,11-14H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyPNCUKPPIUNYSEF-UHFFFAOYSA-N
XLogP4.93
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate (CID 57405708) is methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1(c2ccc(-c3cnc(N)nc3)cc2)CCOCC1.
What is the InChIKey of methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is PNCUKPPIUNYSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-35-25(33)24-22(15-23(37-24)19-5-3-2-4-6-19)32-26(34)28(11-13-36-14-12-28)21-9-7-18(8-10-21)20-16-30-27(29)31-17-20/h2-10,15-17H,11-14H2,1H3,(H,32,34)(H2,29,30,31).
What are the key properties of methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 57405708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).