6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine

C21H29F2N5O3S — CID 137380994

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCC(C)(C)COc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H29F2N5O3S/c1-20(2,3)13-31-19-26-17(16(24)18(27-19)28-10-9-21(22,23)12-28)25-11-14-7-5-6-8-15(14)32(4,29)30/h5-8H,9-13,24H2,1-4H3,(H,25,26,27)
InChIKeyICAZAVCESJTIKF-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.34
Rot. Bonds7

About 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 137380994) has the molecular formula C21H29F2N5O3S and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine
PubChem CID137380994
Molecular FormulaC21H29F2N5O3S
Molecular Weight469.56 g/mol
Exact Mass469.20
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCC(C)(C)COc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H29F2N5O3S/c1-20(2,3)13-31-19-26-17(16(24)18(27-19)28-10-9-21(22,23)12-28)25-11-14-7-5-6-8-15(14)32(4,29)30/h5-8H,9-13,24H2,1-4H3,(H,25,26,27)
InChIKeyICAZAVCESJTIKF-UHFFFAOYSA-N
XLogP3.34
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine (CID 137380994) is 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine is CC(C)(C)COc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is ICAZAVCESJTIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O3S/c1-20(2,3)13-31-19-26-17(16(24)18(27-19)28-10-9-21(22,23)12-28)25-11-14-7-5-6-8-15(14)32(4,29)30/h5-8H,9-13,24H2,1-4H3,(H,25,26,27).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 469.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 137380994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).