1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C32H40N6O5S — CID 23505807

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(NCC(C)C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H40N6O5S/c1-19(2)18-33-30-34-20(3)15-28(37-30)43-27-14-13-24(22-11-9-10-12-23(22)27)35-31(39)36-25-16-21(32(4,5)6)17-26(29(25)42-7)38-44(8,40)41/h9-17,19,38H,18H2,1-8H3,(H,33,34,37)(H2,35,36,39)
InChIKeyVDABTUWBWQXGCJ-UHFFFAOYSA-N
MW620.78 g/mol
LogP7.12
Rot. Bonds10

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 23505807) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID23505807
Molecular FormulaC32H40N6O5S
Molecular Weight620.78 g/mol
Exact Mass620.28
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(NCC(C)C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H40N6O5S/c1-19(2)18-33-30-34-20(3)15-28(37-30)43-27-14-13-24(22-11-9-10-12-23(22)27)35-31(39)36-25-16-21(32(4,5)6)17-26(29(25)42-7)38-44(8,40)41/h9-17,19,38H,18H2,1-8H3,(H,33,34,37)(H2,35,36,39)
InChIKeyVDABTUWBWQXGCJ-UHFFFAOYSA-N
XLogP7.12
TPSA143.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 23505807) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(NCC(C)C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is VDABTUWBWQXGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-19(2)18-33-30-34-20(3)15-28(37-30)43-27-14-13-24(22-11-9-10-12-23(22)27)35-31(39)36-25-16-21(32(4,5)6)17-26(29(25)42-7)38-44(8,40)41/h9-17,19,38H,18H2,1-8H3,(H,33,34,37)(H2,35,36,39).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 620.78 g/mol, XLogP of 7.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 23505807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).