5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide

C25H24N4O2S — CID 59468359

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N[C@@H](C)c4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-16(18-7-4-3-5-8-18)27-24(31)23-12-11-22(32-23)21-13-14-26-25(29-21)28-20-10-6-9-19(15-20)17(2)30/h3-17,30H,1-2H3,(H,27,31)(H,26,28,29)/t16-,17?/m0/s1
InChIKeyKDTCFZQJMUVRGM-BHWOMJMDSA-N
MW444.56 g/mol
LogP5.49
Rot. Bonds7

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 59468359) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID59468359
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N[C@@H](C)c4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-16(18-7-4-3-5-8-18)27-24(31)23-12-11-22(32-23)21-13-14-26-25(29-21)28-20-10-6-9-19(15-20)17(2)30/h3-17,30H,1-2H3,(H,27,31)(H,26,28,29)/t16-,17?/m0/s1
InChIKeyKDTCFZQJMUVRGM-BHWOMJMDSA-N
XLogP5.49
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.49
H-Bond Donors ≤ 53
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]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide (CID 59468359) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N[C@@H](C)c4ccccc4)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is KDTCFZQJMUVRGM-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16(18-7-4-3-5-8-18)27-24(31)23-12-11-22(32-23)21-13-14-26-25(29-21)28-20-10-6-9-19(15-20)17(2)30/h3-17,30H,1-2H3,(H,27,31)(H,26,28,29)/t16-,17?/m0/s1.
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 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]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).