4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine

C18H23ClF2N6O2S — CID 144802519

IUPAC4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
SMILESCC(C)S(=O)(=O)c1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C18H23ClF2N6O2S/c1-11(2)30(28,29)17-24-15(26-8-7-18(20,21)10-26)14(22)16(25-17)27(23)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10,22-23H2,1-2H3
InChIKeyXSXVGXHPFVNZMN-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.62
Rot. Bonds6

About 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine

4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine (PubChem CID 144802519) has the molecular formula C18H23ClF2N6O2S and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
PubChem CID144802519
Molecular FormulaC18H23ClF2N6O2S
Molecular Weight460.94 g/mol
Exact Mass460.13
IUPAC Name4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
SMILESCC(C)S(=O)(=O)c1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C18H23ClF2N6O2S/c1-11(2)30(28,29)17-24-15(26-8-7-18(20,21)10-26)14(22)16(25-17)27(23)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10,22-23H2,1-2H3
InChIKeyXSXVGXHPFVNZMN-UHFFFAOYSA-N
XLogP2.62
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
CID 144802567
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
CID 163434925
3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
CID 162571659
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine
CID 145421164
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
4-[amino-[(2-chlorophenyl)methyl]amino]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine?
The IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine (CID 144802519) is 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine is CC(C)S(=O)(=O)c1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine?
The InChIKey is XSXVGXHPFVNZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N6O2S/c1-11(2)30(28,29)17-24-15(26-8-7-18(20,21)10-26)14(22)16(25-17)27(23)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10,22-23H2,1-2H3.
What are the key properties of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine?
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine has a molecular weight of 460.94 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine is sourced from PubChem (CID 144802519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).