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

C20H27ClF2N6O — CID 144802563

IUPAC4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1nc(N2CCC(F)(F)C2)c(N)c(N(Cc2ccccc2Cl)N(C)C)n1
InChIInChI=1S/C20H27ClF2N6O/c1-13(2)30-19-25-17(28-10-9-20(22,23)12-28)16(24)18(26-19)29(27(3)4)11-14-7-5-6-8-15(14)21/h5-8,13H,9-12,24H2,1-4H3
InChIKeyZQDHOSAFDVBBEW-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.83
Rot. Bonds7

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

4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine (PubChem CID 144802563) has the molecular formula C20H27ClF2N6O and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
PubChem CID144802563
Molecular FormulaC20H27ClF2N6O
Molecular Weight440.93 g/mol
Exact Mass440.19
IUPAC Name4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1nc(N2CCC(F)(F)C2)c(N)c(N(Cc2ccccc2Cl)N(C)C)n1
InChIInChI=1S/C20H27ClF2N6O/c1-13(2)30-19-25-17(28-10-9-20(22,23)12-28)16(24)18(26-19)29(27(3)4)11-14-7-5-6-8-15(14)21/h5-8,13H,9-12,24H2,1-4H3
InChIKeyZQDHOSAFDVBBEW-UHFFFAOYSA-N
XLogP3.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
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-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
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-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]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
CID 163434925
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
3,3-difluoro-1-(2-propan-2-yloxyphenyl)pyrrolidine
CID 117007629
3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
CID 162571659
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933
4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
CID 144802586

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine?
The IUPAC name of 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine (CID 144802563) is 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine is CC(C)Oc1nc(N2CCC(F)(F)C2)c(N)c(N(Cc2ccccc2Cl)N(C)C)n1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine?
The InChIKey is ZQDHOSAFDVBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2N6O/c1-13(2)30-19-25-17(28-10-9-20(22,23)12-28)16(24)18(26-19)29(27(3)4)11-14-7-5-6-8-15(14)21/h5-8,13H,9-12,24H2,1-4H3.
What are the key properties of 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine?
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine has a molecular weight of 440.93 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine is sourced from PubChem (CID 144802563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).