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

C27H26N6OS — CID 59388616

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC(C)n1cc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1
InChIInChI=1S/C27H26N6OS/c1-16(2)33-14-20-11-19(8-9-22(20)31-33)24-25(34)32(4)26(29)30-27(24,3)23-12-21(15-35-23)18-7-5-6-17(10-18)13-28/h5-12,14-16,24H,1-4H3,(H2,29,30)/t24-,27+/m0/s1
InChIKeyHPAVBLGYAWJFSI-RPLLCQBOSA-N
MW482.61 g/mol
LogP5.00
Rot. Bonds4

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

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59388616) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59388616
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC(C)n1cc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1
InChIInChI=1S/C27H26N6OS/c1-16(2)33-14-20-11-19(8-9-22(20)31-33)24-25(34)32(4)26(29)30-27(24,3)23-12-21(15-35-23)18-7-5-6-17(10-18)13-28/h5-12,14-16,24H,1-4H3,(H2,29,30)/t24-,27+/m0/s1
InChIKeyHPAVBLGYAWJFSI-RPLLCQBOSA-N
XLogP5.00
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-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,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59388616) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CC(C)n1cc2cc([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,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is HPAVBLGYAWJFSI-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-16(2)33-14-20-11-19(8-9-22(20)31-33)24-25(34)32(4)26(29)30-27(24,3)23-12-21(15-35-23)18-7-5-6-17(10-18)13-28/h5-12,14-16,24H,1-4H3,(H2,29,30)/t24-,27+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 482.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).