2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C28H39N7O3S — CID 118549519

IUPAC2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H39N7O3S/c1-17(2)39(36,37)27-24(16-35(6)33-27)30-26-19(4)15-29-28(32-26)31-23-13-18(3)22(14-25(23)38-21-7-8-21)20-9-11-34(5)12-10-20/h13-17,20-21H,7-12H2,1-6H3,(H2,29,30,31,32)
InChIKeyBICQMEAKPHLXHM-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.85
Rot. Bonds9

About 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549519) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID118549519
Molecular FormulaC28H39N7O3S
Molecular Weight553.73 g/mol
Exact Mass553.28
IUPAC Name2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H39N7O3S/c1-17(2)39(36,37)27-24(16-35(6)33-27)30-26-19(4)15-29-28(32-26)31-23-13-18(3)22(14-25(23)38-21-7-8-21)20-9-11-34(5)12-10-20/h13-17,20-21H,7-12H2,1-6H3,(H2,29,30,31,32)
InChIKeyBICQMEAKPHLXHM-UHFFFAOYSA-N
XLogP4.85
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549519) is 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.
What is the InChIKey of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BICQMEAKPHLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3S/c1-17(2)39(36,37)27-24(16-35(6)33-27)30-26-19(4)15-29-28(32-26)31-23-13-18(3)22(14-25(23)38-21-7-8-21)20-9-11-34(5)12-10-20/h13-17,20-21H,7-12H2,1-6H3,(H2,29,30,31,32).
What are the key properties of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 553.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).