[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone

C27H26N4O2S — CID 59468505

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4c4ccccc4)s3)n2)c1
InChIInChI=1S/C27H26N4O2S/c1-18(32)20-9-5-10-21(17-20)29-27-28-15-14-22(30-27)24-12-13-25(34-24)26(33)31-16-6-11-23(31)19-7-3-2-4-8-19/h2-5,7-10,12-15,17-18,23,32H,6,11,16H2,1H3,(H,28,29,30)
InChIKeyRVJZFRVOLWATLT-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.98
Rot. Bonds6

About [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone (PubChem CID 59468505) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
PubChem CID59468505
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4c4ccccc4)s3)n2)c1
InChIInChI=1S/C27H26N4O2S/c1-18(32)20-9-5-10-21(17-20)29-27-28-15-14-22(30-27)24-12-13-25(34-24)26(33)31-16-6-11-23(31)19-7-3-2-4-8-19/h2-5,7-10,12-15,17-18,23,32H,6,11,16H2,1H3,(H,28,29,30)
InChIKeyRVJZFRVOLWATLT-UHFFFAOYSA-N
XLogP5.98
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone (CID 59468505) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4c4ccccc4)s3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The InChIKey is RVJZFRVOLWATLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-18(32)20-9-5-10-21(17-20)29-27-28-15-14-22(30-27)24-12-13-25(34-24)26(33)31-16-6-11-23(31)19-7-3-2-4-8-19/h2-5,7-10,12-15,17-18,23,32H,6,11,16H2,1H3,(H,28,29,30).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone has a molecular weight of 470.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59468505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).