(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one

C31H33N3O2S — CID 59607296

IUPAC(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C31H33N3O2S/c1-21(24-7-3-2-4-8-24)18-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-9-5-6-23(20-25)19-22-10-12-26(35)13-11-22/h2-9,14-17,20-22,26,35H,10-13,18-19H2,1H3,(H,32,33,34)/t21-,22?,26?/m0/s1
InChIKeyAJYMFGHOCGUEPX-OKFDZGCWSA-N
MW511.69 g/mol
LogP7.42
Rot. Bonds9

About (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one

(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (PubChem CID 59607296) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
PubChem CID59607296
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC Name(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C31H33N3O2S/c1-21(24-7-3-2-4-8-24)18-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-9-5-6-23(20-25)19-22-10-12-26(35)13-11-22/h2-9,14-17,20-22,26,35H,10-13,18-19H2,1H3,(H,32,33,34)/t21-,22?,26?/m0/s1
InChIKeyAJYMFGHOCGUEPX-OKFDZGCWSA-N
XLogP7.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
(4-(4-(5-(3-Hydroxy-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406614
(4-(4-(5-(4-Hydroxybutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406635
N-(2,2-diphenylethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414508
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-3-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11341026
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11409458
5-(2-aminopyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 11522954
N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11575280
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11667792
N-[3-(hydroxymethyl)phenyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036686
N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036695
N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036783

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (CID 59607296) is (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(O)CC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The InChIKey is AJYMFGHOCGUEPX-OKFDZGCWSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-21(24-7-3-2-4-8-24)18-28(36)30-15-14-29(37-30)27-16-17-32-31(34-27)33-25-9-5-6-23(20-25)19-22-10-12-26(35)13-11-22/h2-9,14-17,20-22,26,35H,10-13,18-19H2,1H3,(H,32,33,34)/t21-,22?,26?/m0/s1.
What are the key properties of (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
(3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one has a molecular weight of 511.69 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 59607296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).