1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C34H43N7O3S — CID 129311225

About 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129311225) has the molecular formula C34H43N7O3S and a molecular weight of 629.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 129311225
• Molecular Formula: C34H43N7O3S
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.31
• IUPAC Name: 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CSNc1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5CCO)n4c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C34H43N7O3S/c1-34(2,3)22-18-23(20-24(19-22)39-45-4)35-33(43)36-28-12-13-30(27-9-6-5-8-26(27)28)44-25-11-14-31-37-38-32(41(31)21-25)29-10-7-15-40(29)16-17-42/h5-6,8-9,11,14,18-21,28-30,39,42H,7,10,12-13,15-17H2,1-4H3,(H2,35,36,43)/t28?,29-,30+/m0/s1
• InChIKey: KQBCBUUVVQLCPD-YHCMTOLSSA-N
• XLogP: 6.62
• TPSA: 116.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129311225) is 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CSNc1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5CCO)n4c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is KQBCBUUVVQLCPD-YHCMTOLSSA-N. The full InChI is InChI=1S/C34H43N7O3S/c1-34(2,3)22-18-23(20-24(19-22)39-45-4)35-33(43)36-28-12-13-30(27-9-6-5-8-26(27)28)44-25-11-14-31-37-38-32(41(31)21-25)29-10-7-15-40(29)16-17-42/h5-6,8-9,11,14,18-21,28-30,39,42H,7,10,12-13,15-17H2,1-4H3,(H2,35,36,43)/t28?,29-,30+/m0/s1.

What are the key properties of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 629.83 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129311225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).