5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide

C22H25N5O2S — CID 11604229

IUPAC5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCC(c3ccccc3)N3CCOCC3)s2)n1
InChIInChI=1S/C22H25N5O2S/c1-23-22-24-10-9-17(26-22)19-7-8-20(30-19)21(28)25-15-18(16-5-3-2-4-6-16)27-11-13-29-14-12-27/h2-10,18H,11-15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyMLCRRFSSEJCWKM-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.05
Rot. Bonds7

About 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide

5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide (PubChem CID 11604229) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide
PubChem CID11604229
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCC(c3ccccc3)N3CCOCC3)s2)n1
InChIInChI=1S/C22H25N5O2S/c1-23-22-24-10-9-17(26-22)19-7-8-20(30-19)21(28)25-15-18(16-5-3-2-4-6-16)27-11-13-29-14-12-27/h2-10,18H,11-15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyMLCRRFSSEJCWKM-UHFFFAOYSA-N
XLogP3.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide (CID 11604229) is 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NCC(c3ccccc3)N3CCOCC3)s2)n1.
What is the InChIKey of 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide?
The InChIKey is MLCRRFSSEJCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-23-22-24-10-9-17(26-22)19-7-8-20(30-19)21(28)25-15-18(16-5-3-2-4-6-16)27-11-13-29-14-12-27/h2-10,18H,11-15H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide?
5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 11604229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).