3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C26H29N5O2S — CID 89005487

IUPAC3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](C2CCN(C(=O)C3CC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H29N5O2S/c1-26(21-13-20(15-34-21)19-5-3-4-16(12-19)14-27)22(24(33)30(2)25(28)29-26)17-8-10-31(11-9-17)23(32)18-6-7-18/h3-5,12-13,15,17-18,22H,6-11H2,1-2H3,(H2,28,29)/t22-,26-/m1/s1
InChIKeyHQGAXGVJUJPUER-ATIYNZHBSA-N
MW475.62 g/mol
LogP3.55
Rot. Bonds4

About 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89005487) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89005487
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](C2CCN(C(=O)C3CC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H29N5O2S/c1-26(21-13-20(15-34-21)19-5-3-4-16(12-19)14-27)22(24(33)30(2)25(28)29-26)17-8-10-31(11-9-17)23(32)18-6-7-18/h3-5,12-13,15,17-18,22H,6-11H2,1-2H3,(H2,28,29)/t22-,26-/m1/s1
InChIKeyHQGAXGVJUJPUER-ATIYNZHBSA-N
XLogP3.55
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89005487) is 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](C2CCN(C(=O)C3CC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is HQGAXGVJUJPUER-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-26(21-13-20(15-34-21)19-5-3-4-16(12-19)14-27)22(24(33)30(2)25(28)29-26)17-8-10-31(11-9-17)23(32)18-6-7-18/h3-5,12-13,15,17-18,22H,6-11H2,1-2H3,(H2,28,29)/t22-,26-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 475.62 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89005487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).