N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

C14H15BrFN5O — CID 171994045

IUPACN-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(c3ncc(Br)cc3F)C2)ncn1
InChIInChI=1S/C14H15BrFN5O/c1-22-13-5-12(18-8-19-13)20-10-2-3-21(7-10)14-11(16)4-9(15)6-17-14/h4-6,8,10H,2-3,7H2,1H3,(H,18,19,20)
InChIKeyKNISSMQMTYDSCZ-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.47
Rot. Bonds4

About N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (PubChem CID 171994045) has the molecular formula C14H15BrFN5O and a molecular weight of 368.21 g/mol. Its IUPAC name is N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
PubChem CID171994045
Molecular FormulaC14H15BrFN5O
Molecular Weight368.21 g/mol
Exact Mass367.04
IUPAC NameN-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(c3ncc(Br)cc3F)C2)ncn1
InChIInChI=1S/C14H15BrFN5O/c1-22-13-5-12(18-8-19-13)20-10-2-3-21(7-10)14-11(16)4-9(15)6-17-14/h4-6,8,10H,2-3,7H2,1H3,(H,18,19,20)
InChIKeyKNISSMQMTYDSCZ-UHFFFAOYSA-N
XLogP2.47
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (CID 171994045) is N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is COc1cc(NC2CCN(c3ncc(Br)cc3F)C2)ncn1.
What is the InChIKey of N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is KNISSMQMTYDSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN5O/c1-22-13-5-12(18-8-19-13)20-10-2-3-21(7-10)14-11(16)4-9(15)6-17-14/h4-6,8,10H,2-3,7H2,1H3,(H,18,19,20).
What are the key properties of N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 368.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 171994045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).