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

C22H21BrFN5O2 — CID 53252585

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine
SMILESCC[C@](OCOC)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C22H21BrFN5O2/c1-3-22(31-12-30-2,13-5-4-6-15(24)7-13)19-9-18(28-21(25)29-19)17-11-27-20-16(17)8-14(23)10-26-20/h4-11H,3,12H2,1-2H3,(H,26,27)(H2,25,28,29)/t22-/m0/s1
InChIKeySZVDFYUFUIAMSW-QFIPXVFZSA-N
MW486.35 g/mol
LogP4.78
Rot. Bonds7

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

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine (PubChem CID 53252585) has the molecular formula C22H21BrFN5O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine
PubChem CID53252585
Molecular FormulaC22H21BrFN5O2
Molecular Weight486.35 g/mol
Exact Mass485.09
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine
SMILESCC[C@](OCOC)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C22H21BrFN5O2/c1-3-22(31-12-30-2,13-5-4-6-15(24)7-13)19-9-18(28-21(25)29-19)17-11-27-20-16(17)8-14(23)10-26-20/h4-11H,3,12H2,1-2H3,(H,26,27)(H2,25,28,29)/t22-/m0/s1
InChIKeySZVDFYUFUIAMSW-QFIPXVFZSA-N
XLogP4.78
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.78
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)propyl]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)propyl]pyrimidin-2-amine (CID 53252585) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]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)propyl]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)propyl]pyrimidin-2-amine is CC[C@](OCOC)(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)propyl]pyrimidin-2-amine?
The InChIKey is SZVDFYUFUIAMSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21BrFN5O2/c1-3-22(31-12-30-2,13-5-4-6-15(24)7-13)19-9-18(28-21(25)29-19)17-11-27-20-16(17)8-14(23)10-26-20/h4-11H,3,12H2,1-2H3,(H,26,27)(H2,25,28,29)/t22-/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)propyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(1S)-1-(3-fluorophenyl)-1-(methoxymethoxy)propyl]pyrimidin-2-amine has a molecular weight of 486.35 g/mol, XLogP of 4.78, 7 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)propyl]pyrimidin-2-amine is sourced from PubChem (CID 53252585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).