1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C32H37N7O3 — CID 161051011

IUPAC1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5(C)CCC5)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C32H37N7O3/c1-19(40)28-34-25(31(2,3)4)17-26(35-28)36-30(41)33-23-12-13-24(22-10-7-6-9-21(22)23)42-20-11-14-27-37-38-29(39(27)18-20)32(5)15-8-16-32/h6-7,9-11,14,17-18,23-24H,8,12-13,15-16H2,1-5H3,(H2,33,34,35,36,41)/t23-,24+/m0/s1
InChIKeyUCDFXQAVKLLWRK-BJKOFHAPSA-N
MW567.69 g/mol
LogP6.24
Rot. Bonds6

About 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 161051011) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID161051011
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Name1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5(C)CCC5)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C32H37N7O3/c1-19(40)28-34-25(31(2,3)4)17-26(35-28)36-30(41)33-23-12-13-24(22-10-7-6-9-21(22)23)42-20-11-14-27-37-38-29(39(27)18-20)32(5)15-8-16-32/h6-7,9-11,14,17-18,23-24H,8,12-13,15-16H2,1-5H3,(H2,33,34,35,36,41)/t23-,24+/m0/s1
InChIKeyUCDFXQAVKLLWRK-BJKOFHAPSA-N
XLogP6.24
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 161051011) is 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[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-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5(C)CCC5)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is UCDFXQAVKLLWRK-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-19(40)28-34-25(31(2,3)4)17-26(35-28)36-30(41)33-23-12-13-24(22-10-7-6-9-21(22)23)42-20-11-14-27-37-38-29(39(27)18-20)32(5)15-8-16-32/h6-7,9-11,14,17-18,23-24H,8,12-13,15-16H2,1-5H3,(H2,33,34,35,36,41)/t23-,24+/m0/s1.
What are the key properties of 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 567.69 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-6-tert-butylpyrimidin-4-yl)-3-[(1S,4R)-4-[[3-(1-methylcyclobutyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 161051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).