5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid

C28H42ClN7O6S2 — CID 122185910

IUPAC5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C27H38ClN7O3S.CH4O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4;1-5(2,3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32);1H3,(H,2,3,4)
InChIKeyHBWOZXWSNANMNW-UHFFFAOYSA-N
MW672.27 g/mol
LogP4.94
Rot. Bonds9

About 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid

5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid (PubChem CID 122185910) has the molecular formula C28H42ClN7O6S2 and a molecular weight of 672.27 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid
PubChem CID122185910
Molecular FormulaC28H42ClN7O6S2
Molecular Weight672.27 g/mol
Exact Mass671.23
IUPAC Name5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C27H38ClN7O3S.CH4O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4;1-5(2,3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32);1H3,(H,2,3,4)
InChIKeyHBWOZXWSNANMNW-UHFFFAOYSA-N
XLogP4.94
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.27
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid?
The IUPAC name of 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid (CID 122185910) is 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid.
What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid?
The canonical SMILES for 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid?
The InChIKey is HBWOZXWSNANMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN7O3S.CH4O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4;1-5(2,3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32);1H3,(H,2,3,4).
What are the key properties of 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid?
5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid has a molecular weight of 672.27 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;methanesulfonic acid is sourced from PubChem (CID 122185910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).