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

C29H31N5O4S — CID 59777054

IUPACN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C29H31N5O4S/c1-36-23-15-21(16-24(17-23)37-2)18-31-28(35)27-7-6-26(39-27)25-8-9-30-29(33-25)32-22-5-3-4-20(14-22)19-34-10-12-38-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyGUCZUJZDOGKQIQ-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.73
Rot. Bonds10

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

N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777054) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777054
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C29H31N5O4S/c1-36-23-15-21(16-24(17-23)37-2)18-31-28(35)27-7-6-26(39-27)25-8-9-30-29(33-25)32-22-5-3-4-20(14-22)19-34-10-12-38-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyGUCZUJZDOGKQIQ-UHFFFAOYSA-N
XLogP4.73
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777054) is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)s2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is GUCZUJZDOGKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-36-23-15-21(16-24(17-23)37-2)18-31-28(35)27-7-6-26(39-27)25-8-9-30-29(33-25)32-22-5-3-4-20(14-22)19-34-10-12-38-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).