5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C24H21N5O2S — CID 59386775

IUPAC5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H21N5O2S/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-3-4-19-15(8-16)5-6-31-19/h3-4,7-9,11-13,21H,5-6H2,1-2H3,(H2,26,28)/t21-,24-/m1/s1
InChIKeySFBRSTVLUBRUME-ZJSXRUAMSA-N
MW443.53 g/mol
LogP3.40
Rot. Bonds3

About 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 59386775) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID59386775
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H21N5O2S/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-3-4-19-15(8-16)5-6-31-19/h3-4,7-9,11-13,21H,5-6H2,1-2H3,(H2,26,28)/t21-,24-/m1/s1
InChIKeySFBRSTVLUBRUME-ZJSXRUAMSA-N
XLogP3.40
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 59386775) is 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is SFBRSTVLUBRUME-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-3-4-19-15(8-16)5-6-31-19/h3-4,7-9,11-13,21H,5-6H2,1-2H3,(H2,26,28)/t21-,24-/m1/s1.
What are the key properties of 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 443.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59386775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).