2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid

C29H33N7O2S — CID 67443057

IUPAC2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid
SMILESCCCCNc1cc(-c2ccc(C3=N[C@@H](C(CC)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)ncn1
InChIInChI=1S/C29H33N7O2S/c1-6-8-13-30-23-14-22(31-15-32-23)19-9-11-20(12-10-19)25-24-16(3)17(4)39-28(24)36-18(5)34-35-27(36)26(33-25)21(7-2)29(37)38/h9-12,14-15,21,26H,6-8,13H2,1-5H3,(H,37,38)(H,30,31,32)/t21?,26-/m0/s1
InChIKeyVUINQFSADQXVCP-UQTORGHUSA-N
MW543.70 g/mol
LogP5.93
Rot. Bonds9

About 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid

2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid (PubChem CID 67443057) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid
PubChem CID67443057
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid
SMILESCCCCNc1cc(-c2ccc(C3=N[C@@H](C(CC)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)ncn1
InChIInChI=1S/C29H33N7O2S/c1-6-8-13-30-23-14-22(31-15-32-23)19-9-11-20(12-10-19)25-24-16(3)17(4)39-28(24)36-18(5)34-35-27(36)26(33-25)21(7-2)29(37)38/h9-12,14-15,21,26H,6-8,13H2,1-5H3,(H,37,38)(H,30,31,32)/t21?,26-/m0/s1
InChIKeyVUINQFSADQXVCP-UQTORGHUSA-N
XLogP5.93
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid with MolForge

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Related Compounds

2-[(9S)-7-[4-(4-cyano-2-pyridinyl)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]butanoic acid
CID 67445541
(2S)-2-[7-[4-(5-cyano-2-pyridinyl)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]butanoic acid
CID 67446228
2-[(9S)-7-[4-(6-cyanopyrazin-2-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]butanoic acid
CID 67446240
2-[(9S)-7-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-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]butanoic acid
CID 67446632
(2S)-2-[7-[4-[2-(4-methoxyphenyl)ethylamino]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 67445365
(2S)-2-[7-[4-[(4-methoxyphenyl)methylamino]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 67443105
(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]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 67444680
(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
(2S)-2-[7-[4-(1,3-benzodioxol-5-ylmethylamino)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 67444042
(2S)-2-[7-[4-[2-(4-fluorophenyl)ethenyl]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 67443101
2-[(9S)-7-[4-(5-acetylthiophen-2-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 67442891
2-[(9S)-7-[4-(2-acetylthiophen-3-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 67443378

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid?
The IUPAC name of 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid (CID 67443057) is 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid.
What is the SMILES notation for 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid?
The canonical SMILES for 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid is CCCCNc1cc(-c2ccc(C3=N[C@@H](C(CC)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)ncn1.
What is the InChIKey of 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid?
The InChIKey is VUINQFSADQXVCP-UQTORGHUSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-6-8-13-30-23-14-22(31-15-32-23)19-9-11-20(12-10-19)25-24-16(3)17(4)39-28(24)36-18(5)34-35-27(36)26(33-25)21(7-2)29(37)38/h9-12,14-15,21,26H,6-8,13H2,1-5H3,(H,37,38)(H,30,31,32)/t21?,26-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid?
2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid has a molecular weight of 543.70 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid is sourced from PubChem (CID 67443057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).