5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide

C22H26N4O2S — CID 143454113

IUPAC5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc(-c2ccnc(NCc3cccc(C(C)O)c3)n2)c1
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-24-21(28)18-10-20(29-13-18)19-7-8-23-22(26-19)25-12-16-5-4-6-17(9-16)15(3)27/h4-10,13-15,27H,11-12H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyIAEUTKHMWAEAEK-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.26
Rot. Bonds8

About 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide

5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide (PubChem CID 143454113) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
PubChem CID143454113
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc(-c2ccnc(NCc3cccc(C(C)O)c3)n2)c1
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-24-21(28)18-10-20(29-13-18)19-7-8-23-22(26-19)25-12-16-5-4-6-17(9-16)15(3)27/h4-10,13-15,27H,11-12H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyIAEUTKHMWAEAEK-UHFFFAOYSA-N
XLogP4.26
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 59468621
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 59468538
1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one
CID 59607456
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 75401494
N-[(2S)-2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[[(4-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 97261444
1-N-(2-methylpropyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051265
N-(2-methylpropyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109296920
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11501248
2-[4-[(3-methylphenyl)methylamino]phenyl]-N-(2-methylpropyl)acetamide
CID 46045368
N,3-bis(2-methylpropyl)benzamide
CID 176945198

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The IUPAC name of 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide (CID 143454113) is 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide is CC(C)CNC(=O)c1csc(-c2ccnc(NCc3cccc(C(C)O)c3)n2)c1.
What is the InChIKey of 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The InChIKey is IAEUTKHMWAEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(2)11-24-21(28)18-10-20(29-13-18)19-7-8-23-22(26-19)25-12-16-5-4-6-17(9-16)15(3)27/h4-10,13-15,27H,11-12H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide is sourced from PubChem (CID 143454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).