N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H21ClFN5O — CID 143077851

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCNCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C22H21ClFN5O/c1-2-25-12-16-8-9-29-21(16)22(26-14-27-29)28-18-6-7-20(19(23)11-18)30-13-15-4-3-5-17(24)10-15/h3-11,14,25H,2,12-13H2,1H3,(H,26,27,28)
InChIKeyZLCTWJTZRQUVGH-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.95
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 143077851) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID143077851
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCNCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C22H21ClFN5O/c1-2-25-12-16-8-9-29-21(16)22(26-14-27-29)28-18-6-7-20(19(23)11-18)30-13-15-4-3-5-17(24)10-15/h3-11,14,25H,2,12-13H2,1H3,(H,26,27,28)
InChIKeyZLCTWJTZRQUVGH-UHFFFAOYSA-N
XLogP4.95
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane;2-ethoxy-N-methylethanamine
CID 143077837
tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 118145132
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine
CID 91302522
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine
CID 90965840
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
CID 87393882
ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 143305255
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 67521582
3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
CID 143115576

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 143077851) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCNCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZLCTWJTZRQUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c1-2-25-12-16-8-9-29-21(16)22(26-14-27-29)28-18-6-7-20(19(23)11-18)30-13-15-4-3-5-17(24)10-15/h3-11,14,25H,2,12-13H2,1H3,(H,26,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 425.90 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 143077851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).