5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

C16H24ClN7O2S — CID 78132691

IUPAC5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCN(CCS(C)(=O)=O)C3)n2)cn1
InChIInChI=1S/C16H24ClN7O2S/c1-23-11-13(8-20-23)21-16-19-9-14(17)15(22-16)18-7-12-3-4-24(10-12)5-6-27(2,25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyMRVBLUSONVWESL-UHFFFAOYSA-N
MW413.94 g/mol
LogP1.39
Rot. Bonds8

About 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 78132691) has the molecular formula C16H24ClN7O2S and a molecular weight of 413.94 g/mol. Its IUPAC name is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID78132691
Molecular FormulaC16H24ClN7O2S
Molecular Weight413.94 g/mol
Exact Mass413.14
IUPAC Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCN(CCS(C)(=O)=O)C3)n2)cn1
InChIInChI=1S/C16H24ClN7O2S/c1-23-11-13(8-20-23)21-16-19-9-14(17)15(22-16)18-7-12-3-4-24(10-12)5-6-27(2,25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyMRVBLUSONVWESL-UHFFFAOYSA-N
XLogP1.39
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (CID 78132691) is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NCC3CCN(CCS(C)(=O)=O)C3)n2)cn1.
What is the InChIKey of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is MRVBLUSONVWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN7O2S/c1-23-11-13(8-20-23)21-16-19-9-14(17)15(22-16)18-7-12-3-4-24(10-12)5-6-27(2,25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 413.94 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 78132691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).