4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

C22H28F3N5O2S — CID 161042031

IUPAC4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)cc1
InChIInChI=1S/C22H28F3N5O2S/c1-22(24,25)17-5-3-15(4-6-17)13-30(18-7-8-18)21-19(23)20(27-14-28-21)26-11-16-9-10-29(12-16)33(2,31)32/h3-6,14,16,18H,7-13H2,1-2H3,(H,26,27,28)
InChIKeyWNBUNMOMCAGFAP-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.59
Rot. Bonds9

About 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 161042031) has the molecular formula C22H28F3N5O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID161042031
Molecular FormulaC22H28F3N5O2S
Molecular Weight483.56 g/mol
Exact Mass483.19
IUPAC Name4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)cc1
InChIInChI=1S/C22H28F3N5O2S/c1-22(24,25)17-5-3-15(4-6-17)13-30(18-7-8-18)21-19(23)20(27-14-28-21)26-11-16-9-10-29(12-16)33(2,31)32/h3-6,14,16,18H,7-13H2,1-2H3,(H,26,27,28)
InChIKeyWNBUNMOMCAGFAP-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
CID 161473028
4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide
CID 157177452
N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
CID 118869548
4-N-cyclopropyl-5-fluoro-6-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156511805
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156792466
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
CID 159060680
2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 159077880
2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511641
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511714
2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 168678308

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine (CID 161042031) is 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine is CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is WNBUNMOMCAGFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2S/c1-22(24,25)17-5-3-15(4-6-17)13-30(18-7-8-18)21-19(23)20(27-14-28-21)26-11-16-9-10-29(12-16)33(2,31)32/h3-6,14,16,18H,7-13H2,1-2H3,(H,26,27,28).
What are the key properties of 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 483.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 161042031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).