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

C33H37N3O2S — CID 59607316

IUPAC(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C33H37N3O2S/c1-23(27-7-3-2-4-8-27)20-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-9-5-6-26(22-28)21-25-12-10-24(11-13-25)17-19-37/h2-9,14-16,18,22-25,37H,10-13,17,19-21H2,1H3,(H,34,35,36)/t23-,24?,25?/m0/s1
InChIKeySASCCJQABMABSU-KAVZGVEFSA-N
MW539.75 g/mol
LogP8.06
Rot. Bonds11

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

(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (PubChem CID 59607316) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
PubChem CID59607316
Molecular FormulaC33H37N3O2S
Molecular Weight539.75 g/mol
Exact Mass539.26
IUPAC Name(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C33H37N3O2S/c1-23(27-7-3-2-4-8-27)20-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-9-5-6-26(22-28)21-25-12-10-24(11-13-25)17-19-37/h2-9,14-16,18,22-25,37H,10-13,17,19-21H2,1H3,(H,34,35,36)/t23-,24?,25?/m0/s1
InChIKeySASCCJQABMABSU-KAVZGVEFSA-N
XLogP8.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (CID 59607316) is (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CC4CCC(CCO)CC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The InChIKey is SASCCJQABMABSU-KAVZGVEFSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-23(27-7-3-2-4-8-27)20-30(38)32-15-14-31(39-32)29-16-18-34-33(36-29)35-28-9-5-6-26(22-28)21-25-12-10-24(11-13-25)17-19-37/h2-9,14-16,18,22-25,37H,10-13,17,19-21H2,1H3,(H,34,35,36)/t23-,24?,25?/m0/s1.
What are the key properties of (3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one has a molecular weight of 539.75 g/mol, XLogP of 8.06, 11 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-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 59607316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).