6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine

C21H28N6O3S — CID 172574697

IUPAC6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
SMILESCNCCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-22-10-5-15-30-18-8-6-17(7-9-18)19-16-20(26-21(25-19)31(2,28)29)23-11-3-13-27-14-4-12-24-27/h4,6-9,12,14,16,22H,3,5,10-11,13,15H2,1-2H3,(H,23,25,26)
InChIKeyYGKWYKGQQSRPDR-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.23
Rot. Bonds12

About 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine

6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine (PubChem CID 172574697) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
PubChem CID172574697
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
SMILESCNCCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-22-10-5-15-30-18-8-6-17(7-9-18)19-16-20(26-21(25-19)31(2,28)29)23-11-3-13-27-14-4-12-24-27/h4,6-9,12,14,16,22H,3,5,10-11,13,15H2,1-2H3,(H,23,25,26)
InChIKeyYGKWYKGQQSRPDR-UHFFFAOYSA-N
XLogP2.23
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonylpyrimidin-4-amine
CID 164889256
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-(4-pyrazol-1-ylbutyl)imidazole-1-carboxamide
CID 176736364
N-methyl-4-(2-pyrazol-1-ylethoxy)aniline
CID 39205104
4-(4-methoxyphenoxy)-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394128
2-(4-methylphenoxy)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 47025675
3-(4-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19508977
1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 86995782
1-(3-phenoxypropyl)pyrazole
CID 55028379
6-methoxy-N-(3-pyrazol-1-ylpropyl)isoquinolin-1-amine
CID 106539434
2-methyl-6-(3-pyrazol-1-ylpropylamino)pyridine-4-carbonitrile
CID 114766602
2-methyl-N-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62448293
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine (CID 172574697) is 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine is CNCCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The InChIKey is YGKWYKGQQSRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-22-10-5-15-30-18-8-6-17(7-9-18)19-16-20(26-21(25-19)31(2,28)29)23-11-3-13-27-14-4-12-24-27/h4,6-9,12,14,16,22H,3,5,10-11,13,15H2,1-2H3,(H,23,25,26).
What are the key properties of 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine has a molecular weight of 444.56 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(methylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 172574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).