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

C28H29N3O2S — CID 59607301

IUPAC(3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCCO)c3)n2)s1)c1ccccc1
InChIInChI=1S/C28H29N3O2S/c1-20(22-10-3-2-4-11-22)18-25(33)27-14-13-26(34-27)24-15-16-29-28(31-24)30-23-12-7-9-21(19-23)8-5-6-17-32/h2-4,7,9-16,19-20,32H,5-6,8,17-18H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyATEUQAFCHONUSR-FQEVSTJZSA-N
MW471.63 g/mol
LogP6.64
Rot. Bonds11

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

(3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (PubChem CID 59607301) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
PubChem CID59607301
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name(3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCCO)c3)n2)s1)c1ccccc1
InChIInChI=1S/C28H29N3O2S/c1-20(22-10-3-2-4-11-22)18-25(33)27-14-13-26(34-27)24-15-16-29-28(31-24)30-23-12-7-9-21(19-23)8-5-6-17-32/h2-4,7,9-16,19-20,32H,5-6,8,17-18H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyATEUQAFCHONUSR-FQEVSTJZSA-N
XLogP6.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one (CID 59607301) is (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is C[C@@H](CC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCCO)c3)n2)s1)c1ccccc1.
What is the InChIKey of (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
The InChIKey is ATEUQAFCHONUSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-20(22-10-3-2-4-11-22)18-25(33)27-14-13-26(34-27)24-15-16-29-28(31-24)30-23-12-7-9-21(19-23)8-5-6-17-32/h2-4,7,9-16,19-20,32H,5-6,8,17-18H2,1H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of (3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one?
(3S)-1-[5-[2-[3-(4-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one has a molecular weight of 471.63 g/mol, XLogP of 6.64, 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-hydroxybutyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 59607301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).