1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C38H51N7O4 — CID 129277108

About 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277108) has the molecular formula C38H51N7O4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 129277108
• Molecular Formula: C38H51N7O4
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.40
• IUPAC Name: 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CN(CCO)CCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C38H51N7O4/c1-37(2,3)27-21-26(24-44(17-19-46)18-20-47)22-28(23-27)39-36(48)40-32-12-13-33(31-10-7-6-9-30(31)32)49-29-11-14-34-41-42-35(45(34)25-29)38(4)15-8-16-43(38)5/h6-7,9-11,14,21-23,25,32-33,46-47H,8,12-13,15-20,24H2,1-5H3,(H2,39,40,48)/t32-,33+,38-/m0/s1
• InChIKey: TZFZVMAMQYVKDV-YGCWAPBFSA-N
• XLogP: 5.53
• TPSA: 127.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277108) is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CN(CCO)CCO)cc(C(C)(C)C)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is TZFZVMAMQYVKDV-YGCWAPBFSA-N. The full InChI is InChI=1S/C38H51N7O4/c1-37(2,3)27-21-26(24-44(17-19-46)18-20-47)22-28(23-27)39-36(48)40-32-12-13-33(31-10-7-6-9-30(31)32)49-29-11-14-34-41-42-35(45(34)25-29)38(4)15-8-16-43(38)5/h6-7,9-11,14,21-23,25,32-33,46-47H,8,12-13,15-20,24H2,1-5H3,(H2,39,40,48)/t32-,33+,38-/m0/s1.

What are the key properties of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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 669.87 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-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 129277108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).