N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C28H27N5O4S — CID 59777048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1
InChIInChI=1S/C28H27N5O4S/c34-27(30-16-19-4-5-23-24(15-19)37-18-36-23)26-7-6-25(38-26)22-8-9-29-28(32-22)31-21-3-1-2-20(14-21)17-33-10-12-35-13-11-33/h1-9,14-15H,10-13,16-18H2,(H,30,34)(H,29,31,32)
InChIKeyOCFPOSLOHPUALN-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.44
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777048) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777048
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1
InChIInChI=1S/C28H27N5O4S/c34-27(30-16-19-4-5-23-24(15-19)37-18-36-23)26-7-6-25(38-26)22-8-9-29-28(32-22)31-21-3-1-2-20(14-21)17-33-10-12-35-13-11-33/h1-9,14-15H,10-13,16-18H2,(H,30,34)(H,29,31,32)
InChIKeyOCFPOSLOHPUALN-UHFFFAOYSA-N
XLogP4.44
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777048) is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is OCFPOSLOHPUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c34-27(30-16-19-4-5-23-24(15-19)37-18-36-23)26-7-6-25(38-26)22-8-9-29-28(32-22)31-21-3-1-2-20(14-21)17-33-10-12-35-13-11-33/h1-9,14-15H,10-13,16-18H2,(H,30,34)(H,29,31,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).