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

C23H27F3N4O2 — CID 170062234

IUPACN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-[2-[(1-methylcyclopropyl)amino]prop-2-enyl]pyrimidin-4-amine
SMILESC=C(Cc1ncnc(NCc2cccc(C(C)(F)F)c2F)c1C1OCCO1)NC1(C)CC1
InChIInChI=1S/C23H27F3N4O2/c1-14(30-22(2)7-8-22)11-17-18(21-31-9-10-32-21)20(29-13-28-17)27-12-15-5-4-6-16(19(15)24)23(3,25)26/h4-6,13,21,30H,1,7-12H2,2-3H3,(H,27,28,29)
InChIKeyMJXQZFLBPYMNMP-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.58
Rot. Bonds9

About 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

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 (PubChem CID 170062234) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-[2-[(1-methylcyclopropyl)amino]prop-2-enyl]pyrimidin-4-amine
PubChem CID170062234
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-[2-[(1-methylcyclopropyl)amino]prop-2-enyl]pyrimidin-4-amine
SMILESC=C(Cc1ncnc(NCc2cccc(C(C)(F)F)c2F)c1C1OCCO1)NC1(C)CC1
InChIInChI=1S/C23H27F3N4O2/c1-14(30-22(2)7-8-22)11-17-18(21-31-9-10-32-21)20(29-13-28-17)27-12-15-5-4-6-16(19(15)24)23(3,25)26/h4-6,13,21,30H,1,7-12H2,2-3H3,(H,27,28,29)
InChIKeyMJXQZFLBPYMNMP-UHFFFAOYSA-N
XLogP4.58
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750700
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
CID 138750516
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
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-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
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
2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 155743686
2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide
CID 170062115
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
CID 170063721
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 155431315
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cc1ncnc(NCc2cccc(C(C)(F)F)c2F)c1C1OCCO1)NC1(C)CC1.
What is the InChIKey of 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?
The InChIKey is MJXQZFLBPYMNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-14(30-22(2)7-8-22)11-17-18(21-31-9-10-32-21)20(29-13-28-17)27-12-15-5-4-6-16(19(15)24)23(3,25)26/h4-6,13,21,30H,1,7-12H2,2-3H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 448.49 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170062234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).