2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C25H27FN6 — CID 159350960

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2cc(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)n2)CC1
InChIInChI=1S/C25H27FN6/c1-31-10-12-32(13-11-31)24-15-23(29-25(30-24)20-14-21(26)17-27-16-20)28-9-8-19-7-6-18-4-2-3-5-22(18)19/h2-5,7,14-17H,6,8-13H2,1H3,(H,28,29,30)
InChIKeyLHHXVIZBKBAGOT-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.87
Rot. Bonds6

About 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 159350960) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID159350960
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2cc(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)n2)CC1
InChIInChI=1S/C25H27FN6/c1-31-10-12-32(13-11-31)24-15-23(29-25(30-24)20-14-21(26)17-27-16-20)28-9-8-19-7-6-18-4-2-3-5-22(18)19/h2-5,7,14-17H,6,8-13H2,1H3,(H,28,29,30)
InChIKeyLHHXVIZBKBAGOT-UHFFFAOYSA-N
XLogP3.87
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 159350960) is 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CN1CCN(c2cc(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)n2)CC1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is LHHXVIZBKBAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-31-10-12-32(13-11-31)24-15-23(29-25(30-24)20-14-21(26)17-27-16-20)28-9-8-19-7-6-18-4-2-3-5-22(18)19/h2-5,7,14-17H,6,8-13H2,1H3,(H,28,29,30).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 430.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 159350960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).