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

C28H26N6OS — CID 89005128

IUPAC3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H26N6OS/c1-28(24-12-22(16-36-24)19-5-3-4-18(10-19)13-29)25(26(35)33(2)27(30)31-28)20-8-9-23-21(11-20)15-34(32-23)14-17-6-7-17/h3-5,8-12,15-17,25H,6-7,14H2,1-2H3,(H2,30,31)/t25-,28-/m1/s1
InChIKeyXNEPMSAYZYDGNO-LEAFIULHSA-N
MW494.62 g/mol
LogP4.83
Rot. Bonds5

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

3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89005128) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-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-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89005128
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC Name3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H26N6OS/c1-28(24-12-22(16-36-24)19-5-3-4-18(10-19)13-29)25(26(35)33(2)27(30)31-28)20-8-9-23-21(11-20)15-34(32-23)14-17-6-7-17/h3-5,8-12,15-17,25H,6-7,14H2,1-2H3,(H2,30,31)/t25-,28-/m1/s1
InChIKeyXNEPMSAYZYDGNO-LEAFIULHSA-N
XLogP4.83
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-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-[2-(cyclopropylmethyl)indazol-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-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89005128) is 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-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-(cyclopropylmethyl)indazol-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-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is XNEPMSAYZYDGNO-LEAFIULHSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-28(24-12-22(16-36-24)19-5-3-4-18(10-19)13-29)25(26(35)33(2)27(30)31-28)20-8-9-23-21(11-20)15-34(32-23)14-17-6-7-17/h3-5,8-12,15-17,25H,6-7,14H2,1-2H3,(H2,30,31)/t25-,28-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 494.62 g/mol, XLogP of 4.83, 5 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-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89005128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).