2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H43N5O3S — CID 71764396

IUPAC2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
InChIKeyXQCYJMDRMXBJIP-UHFFFAOYSA-N
MW565.78 g/mol
LogP6.75
Rot. Bonds10

About 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71764396) has the molecular formula C31H43N5O3S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71764396
Molecular FormulaC31H43N5O3S
Molecular Weight565.78 g/mol
Exact Mass565.31
IUPAC Name2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
InChIKeyXQCYJMDRMXBJIP-UHFFFAOYSA-N
XLogP6.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71764396) is 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XQCYJMDRMXBJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35).
What are the key properties of 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 565.78 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71764396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).