5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H30ClF2N5O3S — CID 148805040

IUPAC5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(F)F)c2)CC1
InChIInChI=1S/C26H30ClF2N5O3S/c1-16(2)38(35,36)23-7-5-4-6-21(23)31-24-19(27)15-30-26(33-24)32-20-9-8-18(14-22(20)37-25(28)29)34-12-10-17(3)11-13-34/h4-9,14-17,25H,10-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyOOUDJDQTZUKPGL-UHFFFAOYSA-N
MW566.07 g/mol
LogP6.64
Rot. Bonds9

About 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 148805040) has the molecular formula C26H30ClF2N5O3S and a molecular weight of 566.07 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID148805040
Molecular FormulaC26H30ClF2N5O3S
Molecular Weight566.07 g/mol
Exact Mass565.17
IUPAC Name5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(F)F)c2)CC1
InChIInChI=1S/C26H30ClF2N5O3S/c1-16(2)38(35,36)23-7-5-4-6-21(23)31-24-19(27)15-30-26(33-24)32-20-9-8-18(14-22(20)37-25(28)29)34-12-10-17(3)11-13-34/h4-9,14-17,25H,10-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyOOUDJDQTZUKPGL-UHFFFAOYSA-N
XLogP6.64
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 148805040) is 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(F)F)c2)CC1.
What is the InChIKey of 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OOUDJDQTZUKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O3S/c1-16(2)38(35,36)23-7-5-4-6-21(23)31-24-19(27)15-30-26(33-24)32-20-9-8-18(14-22(20)37-25(28)29)34-12-10-17(3)11-13-34/h4-9,14-17,25H,10-13H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 566.07 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(difluoromethoxy)-4-(4-methylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 148805040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).