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

C27H34ClN5O3S — CID 59764418

IUPAC5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
InChIKeyZEURXJJLFFSRDT-UHFFFAOYSA-N
MW544.12 g/mol
LogP6.05
Rot. Bonds9

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

5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764418) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764418
Molecular FormulaC27H34ClN5O3S
Molecular Weight544.12 g/mol
Exact Mass543.21
IUPAC Name5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
InChIKeyZEURXJJLFFSRDT-UHFFFAOYSA-N
XLogP6.05
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764418) is 5-chloro-2-N-(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-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZEURXJJLFFSRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 544.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).