5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

C27H27N5O2S — CID 59468365

IUPAC5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C27H27N5O2S/c1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t19-/m1/s1
InChIKeyBKHMLNOBXPWYCK-LJQANCHMSA-N
MW485.61 g/mol
LogP5.28
Rot. Bonds7

About 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 59468365) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID59468365
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C27H27N5O2S/c1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t19-/m1/s1
InChIKeyBKHMLNOBXPWYCK-LJQANCHMSA-N
XLogP5.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (CID 59468365) is 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is BKHMLNOBXPWYCK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t19-/m1/s1.
What are the key properties of 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).