5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

C30H34N6O2S — CID 16666650

IUPAC5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CCO)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C30H34N6O2S/c1-22(24-7-3-2-4-8-24)32-29(38)28-11-10-27(39-28)26-12-13-31-30(34-26)33-25-9-5-6-23(20-25)21-36-16-14-35(15-17-36)18-19-37/h2-13,20,22,37H,14-19,21H2,1H3,(H,32,38)(H,31,33,34)/t22-/m1/s1
InChIKeyAMOXHOMJQIIGMC-JOCHJYFZSA-N
MW542.71 g/mol
LogP4.55
Rot. Bonds10

About 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 16666650) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID16666650
Molecular FormulaC30H34N6O2S
Molecular Weight542.71 g/mol
Exact Mass542.25
IUPAC Name5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CCO)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C30H34N6O2S/c1-22(24-7-3-2-4-8-24)32-29(38)28-11-10-27(39-28)26-12-13-31-30(34-26)33-25-9-5-6-23(20-25)21-36-16-14-35(15-17-36)18-19-37/h2-13,20,22,37H,14-19,21H2,1H3,(H,32,38)(H,31,33,34)/t22-/m1/s1
InChIKeyAMOXHOMJQIIGMC-JOCHJYFZSA-N
XLogP4.55
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (CID 16666650) is 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CCO)CC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is AMOXHOMJQIIGMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-22(24-7-3-2-4-8-24)32-29(38)28-11-10-27(39-28)26-12-13-31-30(34-26)33-25-9-5-6-23(20-25)21-36-16-14-35(15-17-36)18-19-37/h2-13,20,22,37H,14-19,21H2,1H3,(H,32,38)(H,31,33,34)/t22-/m1/s1.
What are the key properties of 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 542.71 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 16666650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).