N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine

C22H25F4N3O3 — CID 170061690

IUPACN-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(NCc2cccc(C(F)(F)C3CCCO3)c2F)c(C2OCCO2)c(C(C)F)n1
InChIInChI=1S/C22H25F4N3O3/c1-12(23)19-17(21-31-9-10-32-21)20(29-13(2)28-19)27-11-14-5-3-6-15(18(14)24)22(25,26)16-7-4-8-30-16/h3,5-6,12,16,21H,4,7-11H2,1-2H3,(H,27,28,29)
InChIKeyUFMCJQHPOUJZBI-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.88
Rot. Bonds7

About N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine

N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine (PubChem CID 170061690) has the molecular formula C22H25F4N3O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
PubChem CID170061690
Molecular FormulaC22H25F4N3O3
Molecular Weight455.45 g/mol
Exact Mass455.18
IUPAC NameN-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(NCc2cccc(C(F)(F)C3CCCO3)c2F)c(C2OCCO2)c(C(C)F)n1
InChIInChI=1S/C22H25F4N3O3/c1-12(23)19-17(21-31-9-10-32-21)20(29-13(2)28-19)27-11-14-5-3-6-15(18(14)24)22(25,26)16-7-4-8-30-16/h3,5-6,12,16,21H,4,7-11H2,1-2H3,(H,27,28,29)
InChIKeyUFMCJQHPOUJZBI-UHFFFAOYSA-N
XLogP4.88
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
CID 155743903
N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
CID 138751250
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
CID 170146982
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-[2-[(1-methylcyclopropyl)amino]prop-2-enyl]pyrimidin-4-amine
CID 170062234
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 155743801
2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 155743686
tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
CID 174024320
N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
CID 170062281
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146499
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534
[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197061

Frequently Asked Questions

What is the IUPAC name of N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine (CID 170061690) is N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine is Cc1nc(NCc2cccc(C(F)(F)C3CCCO3)c2F)c(C2OCCO2)c(C(C)F)n1.
What is the InChIKey of N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine?
The InChIKey is UFMCJQHPOUJZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3/c1-12(23)19-17(21-31-9-10-32-21)20(29-13(2)28-19)27-11-14-5-3-6-15(18(14)24)22(25,26)16-7-4-8-30-16/h3,5-6,12,16,21H,4,7-11H2,1-2H3,(H,27,28,29).
What are the key properties of N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine?
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine has a molecular weight of 455.45 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 170061690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).