(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

C25H21N7O2S — CID 67443752

IUPAC(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(-c3ccnc(C#N)n3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C25H21N7O2S/c1-12-14(3)35-24-20(12)22(29-21(13(2)25(33)34)23-31-30-15(4)32(23)24)17-7-5-16(6-8-17)18-9-10-27-19(11-26)28-18/h5-10,13,21H,1-4H3,(H,33,34)/t13-,21?/m0/s1
InChIKeyWQJNGPDDZZYTEL-JRTLGTJJSA-N
MW483.56 g/mol
LogP4.20
Rot. Bonds4

About (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (PubChem CID 67443752) has the molecular formula C25H21N7O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
PubChem CID67443752
Molecular FormulaC25H21N7O2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(-c3ccnc(C#N)n3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C25H21N7O2S/c1-12-14(3)35-24-20(12)22(29-21(13(2)25(33)34)23-31-30-15(4)32(23)24)17-7-5-16(6-8-17)18-9-10-27-19(11-26)28-18/h5-10,13,21H,1-4H3,(H,33,34)/t13-,21?/m0/s1
InChIKeyWQJNGPDDZZYTEL-JRTLGTJJSA-N
XLogP4.20
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The IUPAC name of (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (CID 67443752) is (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The canonical SMILES for (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is Cc1sc2c(c1C)C(c1ccc(-c3ccnc(C#N)n3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2.
What is the InChIKey of (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The InChIKey is WQJNGPDDZZYTEL-JRTLGTJJSA-N. The full InChI is InChI=1S/C25H21N7O2S/c1-12-14(3)35-24-20(12)22(29-21(13(2)25(33)34)23-31-30-15(4)32(23)24)17-7-5-16(6-8-17)18-9-10-27-19(11-26)28-18/h5-10,13,21H,1-4H3,(H,33,34)/t13-,21?/m0/s1.
What are the key properties of (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
(2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid has a molecular weight of 483.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is sourced from PubChem (CID 67443752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).