4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine

C33H41N5O5S — CID 58377174

IUPAC4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(C)c3)n2)o1
InChIInChI=1S/C33H41N5O5S/c1-6-7-30-37-31(24-18-22(2)19-27(21-24)41-4)32(43-30)28-10-13-34-33(36-28)35-25-8-9-29(23(3)20-25)42-26-11-14-38(15-12-26)16-17-44(5,39)40/h8-10,13,18-21,26H,6-7,11-12,14-17H2,1-5H3,(H,34,35,36)
InChIKeySMXVQCFGOXVAFI-UHFFFAOYSA-N
MW619.79 g/mol
LogP6.01
Rot. Bonds12

About 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine

4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine (PubChem CID 58377174) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
PubChem CID58377174
Molecular FormulaC33H41N5O5S
Molecular Weight619.79 g/mol
Exact Mass619.28
IUPAC Name4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(C)c3)n2)o1
InChIInChI=1S/C33H41N5O5S/c1-6-7-30-37-31(24-18-22(2)19-27(21-24)41-4)32(43-30)28-10-13-34-33(36-28)35-25-8-9-29(23(3)20-25)42-26-11-14-38(15-12-26)16-17-44(5,39)40/h8-10,13,18-21,26H,6-7,11-12,14-17H2,1-5H3,(H,34,35,36)
InChIKeySMXVQCFGOXVAFI-UHFFFAOYSA-N
XLogP6.01
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine (CID 58377174) is 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(C)c3)n2)o1.
What is the InChIKey of 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
The InChIKey is SMXVQCFGOXVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-6-7-30-37-31(24-18-22(2)19-27(21-24)41-4)32(43-30)28-10-13-34-33(36-28)35-25-8-9-29(23(3)20-25)42-26-11-14-38(15-12-26)16-17-44(5,39)40/h8-10,13,18-21,26H,6-7,11-12,14-17H2,1-5H3,(H,34,35,36).
What are the key properties of 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine?
4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine has a molecular weight of 619.79 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]-N-[3-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 58377174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).