N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide

C24H28N8O2S — CID 121347790

IUPACN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CNS(C)(=O)=O)C4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-31-14-19(11-26-31)17-5-4-6-18(9-17)23-25-13-22(20-12-27-32(2)15-20)24(30-23)29-21-7-16(8-21)10-28-35(3,33)34/h4-6,9,11-16,21,28H,7-8,10H2,1-3H3,(H,25,29,30)
InChIKeyVZTDACMGWBXNRQ-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.68
Rot. Bonds8

About N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide

N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide (PubChem CID 121347790) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide
PubChem CID121347790
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CNS(C)(=O)=O)C4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-31-14-19(11-26-31)17-5-4-6-18(9-17)23-25-13-22(20-12-27-32(2)15-20)24(30-23)29-21-7-16(8-21)10-28-35(3,33)34/h4-6,9,11-16,21,28H,7-8,10H2,1-3H3,(H,25,29,30)
InChIKeyVZTDACMGWBXNRQ-UHFFFAOYSA-N
XLogP2.68
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide (CID 121347790) is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(CNS(C)(=O)=O)C4)n3)c2)cn1.
What is the InChIKey of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide?
The InChIKey is VZTDACMGWBXNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-31-14-19(11-26-31)17-5-4-6-18(9-17)23-25-13-22(20-12-27-32(2)15-20)24(30-23)29-21-7-16(8-21)10-28-35(3,33)34/h4-6,9,11-16,21,28H,7-8,10H2,1-3H3,(H,25,29,30).
What are the key properties of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide?
N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]methanesulfonamide is sourced from PubChem (CID 121347790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).