N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine

C18H14BrFN6 — CID 44538741

IUPACN-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESFc1nc(NCc2ccncc2Br)ccc1Cc1c[nH]c2ncncc12
InChIInChI=1S/C18H14BrFN6/c19-15-9-21-4-3-12(15)6-23-16-2-1-11(17(20)26-16)5-13-7-24-18-14(13)8-22-10-25-18/h1-4,7-10H,5-6H2,(H,23,26)(H,22,24,25)
InChIKeyYMPVYZWPNJESKH-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.85
Rot. Bonds5

About N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine

N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine (PubChem CID 44538741) has the molecular formula C18H14BrFN6 and a molecular weight of 413.25 g/mol. Its IUPAC name is N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
PubChem CID44538741
Molecular FormulaC18H14BrFN6
Molecular Weight413.25 g/mol
Exact Mass412.04
IUPAC NameN-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESFc1nc(NCc2ccncc2Br)ccc1Cc1c[nH]c2ncncc12
InChIInChI=1S/C18H14BrFN6/c19-15-9-21-4-3-12(15)6-23-16-2-1-11(17(20)26-16)5-13-7-24-18-14(13)8-22-10-25-18/h1-4,7-10H,5-6H2,(H,23,26)(H,22,24,25)
InChIKeyYMPVYZWPNJESKH-UHFFFAOYSA-N
XLogP3.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The IUPAC name of N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine (CID 44538741) is N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine is Fc1nc(NCc2ccncc2Br)ccc1Cc1c[nH]c2ncncc12.
What is the InChIKey of N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The InChIKey is YMPVYZWPNJESKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN6/c19-15-9-21-4-3-12(15)6-23-16-2-1-11(17(20)26-16)5-13-7-24-18-14(13)8-22-10-25-18/h1-4,7-10H,5-6H2,(H,23,26)(H,22,24,25).
What are the key properties of N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine has a molecular weight of 413.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 44538741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).