4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

C21H18BrF2N5O2 — CID 67208945

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cccc(F)c1)c1nc(N)nc(-c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H18BrF2N5O2/c1-21(31-10-30-2,11-4-3-5-13(23)6-11)18-16(24)17(28-20(25)29-18)15-9-27-19-14(15)7-12(22)8-26-19/h3-9H,10H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyXNKVGIGAHJWCBZ-UHFFFAOYSA-N
MW490.31 g/mol
LogP4.53
Rot. Bonds6

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 67208945) has the molecular formula C21H18BrF2N5O2 and a molecular weight of 490.31 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
PubChem CID67208945
Molecular FormulaC21H18BrF2N5O2
Molecular Weight490.31 g/mol
Exact Mass489.06
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cccc(F)c1)c1nc(N)nc(-c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H18BrF2N5O2/c1-21(31-10-30-2,11-4-3-5-13(23)6-11)18-16(24)17(28-20(25)29-18)15-9-27-19-14(15)7-12(22)8-26-19/h3-9H,10H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyXNKVGIGAHJWCBZ-UHFFFAOYSA-N
XLogP4.53
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 67208945) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCOC(C)(c1cccc(F)c1)c1nc(N)nc(-c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The InChIKey is XNKVGIGAHJWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N5O2/c1-21(31-10-30-2,11-4-3-5-13(23)6-11)18-16(24)17(28-20(25)29-18)15-9-27-19-14(15)7-12(22)8-26-19/h3-9H,10H2,1-2H3,(H,26,27)(H2,25,28,29).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 490.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67208945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).