[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone

C27H26N4O3S — CID 59468477

IUPAC[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31/h2-12,17-18,32H,13-16H2,1H3,(H,28,29,30)
InChIKeyBRNXPQNHIGMDII-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.14
Rot. Bonds6

About [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone

[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59468477) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID59468477
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31/h2-12,17-18,32H,13-16H2,1H3,(H,28,29,30)
InChIKeyBRNXPQNHIGMDII-UHFFFAOYSA-N
XLogP5.14
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone (CID 59468477) is [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone is CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1.
What is the InChIKey of [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is BRNXPQNHIGMDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31/h2-12,17-18,32H,13-16H2,1H3,(H,28,29,30).
What are the key properties of [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone?
[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 486.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59468477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).