N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine

C24H27ClFN5O2 — CID 156697670

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine
SMILESCN1CCN(CCOc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)CC1
InChIInChI=1S/C24H27ClFN5O2/c1-30-9-11-31(12-10-30)13-14-32-24-27-8-7-23(29-24)28-20-5-6-22(21(25)16-20)33-17-18-3-2-4-19(26)15-18/h2-8,15-16H,9-14,17H2,1H3,(H,27,28,29)
InChIKeyXHONUYCJAULWSY-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.22
Rot. Bonds9

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine (PubChem CID 156697670) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine
PubChem CID156697670
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine
SMILESCN1CCN(CCOc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)CC1
InChIInChI=1S/C24H27ClFN5O2/c1-30-9-11-31(12-10-30)13-14-32-24-27-8-7-23(29-24)28-20-5-6-22(21(25)16-20)33-17-18-3-2-4-19(26)15-18/h2-8,15-16H,9-14,17H2,1H3,(H,27,28,29)
InChIKeyXHONUYCJAULWSY-UHFFFAOYSA-N
XLogP4.22
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24782621
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
CID 51346889
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 11650159
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24782622
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine
CID 71494253
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine
CID 156697668
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 53322690
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine (CID 156697670) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine is CN1CCN(CCOc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine?
The InChIKey is XHONUYCJAULWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-30-9-11-31(12-10-30)13-14-32-24-27-8-7-23(29-24)28-20-5-6-22(21(25)16-20)33-17-18-3-2-4-19(26)15-18/h2-8,15-16H,9-14,17H2,1H3,(H,27,28,29).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine has a molecular weight of 471.96 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine is sourced from PubChem (CID 156697670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).