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

C21H19BrFN5O2 — CID 67208962

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCO[C@@](C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)18-8-17(27-20(24)28-18)16-10-26-19-15(16)7-13(22)9-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28)/t21-/m0/s1
InChIKeyFOUBBUGIHSARTH-NRFANRHFSA-N
MW472.32 g/mol
LogP4.39
Rot. Bonds6

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

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 67208962) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
PubChem CID67208962
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCO[C@@](C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)18-8-17(27-20(24)28-18)16-10-26-19-15(16)7-13(22)9-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28)/t21-/m0/s1
InChIKeyFOUBBUGIHSARTH-NRFANRHFSA-N
XLogP4.39
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.39
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)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 67208962) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-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)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCO[C@@](C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The InChIKey is FOUBBUGIHSARTH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)18-8-17(27-20(24)28-18)16-10-26-19-15(16)7-13(22)9-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28)/t21-/m0/s1.
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 472.32 g/mol, XLogP of 4.39, 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)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67208962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).