N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine

C19H16BrFN6O — CID 54588903

IUPACN-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(Br)nc4)nc3F)c12
InChIInChI=1S/C19H16BrFN6O/c1-2-28-19-16-12(8-23-18(16)24-10-25-19)7-11-3-6-15(27-17(11)21)26-13-4-5-14(20)22-9-13/h3-6,8-10H,2,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyMHVRZWMGUNQFDR-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.38
Rot. Bonds6

About N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine

N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine (PubChem CID 54588903) has the molecular formula C19H16BrFN6O and a molecular weight of 443.28 g/mol. Its IUPAC name is N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine
PubChem CID54588903
Molecular FormulaC19H16BrFN6O
Molecular Weight443.28 g/mol
Exact Mass442.06
IUPAC NameN-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(Br)nc4)nc3F)c12
InChIInChI=1S/C19H16BrFN6O/c1-2-28-19-16-12(8-23-18(16)24-10-25-19)7-11-3-6-15(27-17(11)21)26-13-4-5-14(20)22-9-13/h3-6,8-10H,2,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyMHVRZWMGUNQFDR-UHFFFAOYSA-N
XLogP4.38
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine?
The IUPAC name of N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine (CID 54588903) is N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine.
What is the SMILES notation for N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine?
The canonical SMILES for N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine is CCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(Br)nc4)nc3F)c12.
What is the InChIKey of N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine?
The InChIKey is MHVRZWMGUNQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O/c1-2-28-19-16-12(8-23-18(16)24-10-25-19)7-11-3-6-15(27-17(11)21)26-13-4-5-14(20)22-9-13/h3-6,8-10H,2,7H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine?
N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine has a molecular weight of 443.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-pyridinyl)-5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 54588903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).