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

C26H24N6OS — CID 70304615

IUPAC3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1
InChIInChI=1S/C26H24N6OS/c1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27/h5-12,14-15,23H,4H2,1-3H3,(H2,28,29)/t23-,26-/m1/s1
InChIKeyILNALBUUDAUPMH-ZEQKJWHPSA-N
MW468.59 g/mol
LogP4.44
Rot. Bonds4

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

3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 70304615) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID70304615
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1
InChIInChI=1S/C26H24N6OS/c1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27/h5-12,14-15,23H,4H2,1-3H3,(H2,28,29)/t23-,26-/m1/s1
InChIKeyILNALBUUDAUPMH-ZEQKJWHPSA-N
XLogP4.44
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-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-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 70304615) is 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-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-(2-ethylindazol-5-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-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is ILNALBUUDAUPMH-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27/h5-12,14-15,23H,4H2,1-3H3,(H2,28,29)/t23-,26-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 468.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 70304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).