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

C26H36ClN7O3S — CID 122185903

IUPAC5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)C1
InChIInChI=1S/C26H36ClN7O3S/c1-15(2)37-23-11-19(18-8-9-33(6)13-18)17(5)10-21(23)30-26-28-12-20(27)24(31-26)29-22-14-34(7)32-25(22)38(35,36)16(3)4/h10-12,14-16,18H,8-9,13H2,1-7H3,(H2,28,29,30,31)
InChIKeyDZVODHNZQRKXON-UHFFFAOYSA-N
MW562.14 g/mol
LogP5.05
Rot. Bonds9

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

5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 122185903) has the molecular formula C26H36ClN7O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID122185903
Molecular FormulaC26H36ClN7O3S
Molecular Weight562.14 g/mol
Exact Mass561.23
IUPAC Name5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)C1
InChIInChI=1S/C26H36ClN7O3S/c1-15(2)37-23-11-19(18-8-9-33(6)13-18)17(5)10-21(23)30-26-28-12-20(27)24(31-26)29-22-14-34(7)32-25(22)38(35,36)16(3)4/h10-12,14-16,18H,8-9,13H2,1-7H3,(H2,28,29,30,31)
InChIKeyDZVODHNZQRKXON-UHFFFAOYSA-N
XLogP5.05
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-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 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 122185903) is 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)C1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is DZVODHNZQRKXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O3S/c1-15(2)37-23-11-19(18-8-9-33(6)13-18)17(5)10-21(23)30-26-28-12-20(27)24(31-26)29-22-14-34(7)32-25(22)38(35,36)16(3)4/h10-12,14-16,18H,8-9,13H2,1-7H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 562.14 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-methyl-4-(1-methylpyrrolidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122185903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).