5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C28H37N5O3S — CID 67071150

IUPAC5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/C28H37N5O3S/c1-17(2)36-25-15-21(20-10-12-30-13-11-20)19(5)14-22(25)23-16-31-28(29)33-27(23)32-24-8-6-7-9-26(24)37(34,35)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H3,29,31,32,33)
InChIKeyJNKPWCJMYCVDLA-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.21
Rot. Bonds8

About 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67071150) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67071150
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/C28H37N5O3S/c1-17(2)36-25-15-21(20-10-12-30-13-11-20)19(5)14-22(25)23-16-31-28(29)33-27(23)32-24-8-6-7-9-26(24)37(34,35)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H3,29,31,32,33)
InChIKeyJNKPWCJMYCVDLA-UHFFFAOYSA-N
XLogP5.21
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67071150) is 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)c(OC(C)C)cc1C1CCNCC1.
What is the InChIKey of 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JNKPWCJMYCVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-17(2)36-25-15-21(20-10-12-30-13-11-20)19(5)14-22(25)23-16-31-28(29)33-27(23)32-24-8-6-7-9-26(24)37(34,35)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H3,29,31,32,33).
What are the key properties of 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 523.70 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67071150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).