5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H32ClN5O3S — CID 138454797

IUPAC5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN5O3S/c1-16(2)36(33,34)24-8-6-5-7-21(24)30-25-20(27)15-29-26(32-25)31-22-13-17(3)19(14-23(22)35-4)18-9-11-28-12-10-18/h5-8,13-16,18,28H,9-12H2,1-4H3,(H2,29,30,31,32)/i4D3
InChIKeyBXJYIWUWXJWABE-GKOSEXJESA-N
MW533.11 g/mol
LogP5.58
Rot. Bonds9

About 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 138454797) has the molecular formula C26H32ClN5O3S and a molecular weight of 533.11 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID138454797
Molecular FormulaC26H32ClN5O3S
Molecular Weight533.11 g/mol
Exact Mass532.21
IUPAC Name5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN5O3S/c1-16(2)36(33,34)24-8-6-5-7-21(24)30-25-20(27)15-29-26(32-25)31-22-13-17(3)19(14-23(22)35-4)18-9-11-28-12-10-18/h5-8,13-16,18,28H,9-12H2,1-4H3,(H2,29,30,31,32)/i4D3
InChIKeyBXJYIWUWXJWABE-GKOSEXJESA-N
XLogP5.58
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 55.58
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-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 138454797) is 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is [2H]C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BXJYIWUWXJWABE-GKOSEXJESA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-16(2)36(33,34)24-8-6-5-7-21(24)30-25-20(27)15-29-26(32-25)31-22-13-17(3)19(14-23(22)35-4)18-9-11-28-12-10-18/h5-8,13-16,18,28H,9-12H2,1-4H3,(H2,29,30,31,32)/i4D3.
What are the key properties of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 533.11 g/mol, XLogP of 5.58, 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-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138454797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).