4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine

C28H31FN6O — CID 135328366

IUPAC4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESCc1ccc2c(NCCCF)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C28H31FN6O/c1-19-10-11-21-22(7-2-9-24(21)31-16-5-13-29)26(19)36-27-23(8-4-15-32-27)25-12-17-33-28(35-25)34-20-6-3-14-30-18-20/h2,4,7-12,15,17,20,30-31H,3,5-6,13-14,16,18H2,1H3,(H,33,34,35)
InChIKeyGKORGQNYZNSKTP-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.73
Rot. Bonds9

About 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine

4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine (PubChem CID 135328366) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
PubChem CID135328366
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESCc1ccc2c(NCCCF)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C28H31FN6O/c1-19-10-11-21-22(7-2-9-24(21)31-16-5-13-29)26(19)36-27-23(8-4-15-32-27)25-12-17-33-28(35-25)34-20-6-3-14-30-18-20/h2,4,7-12,15,17,20,30-31H,3,5-6,13-14,16,18H2,1H3,(H,33,34,35)
InChIKeyGKORGQNYZNSKTP-UHFFFAOYSA-N
XLogP5.73
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine (CID 135328366) is 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine is Cc1ccc2c(NCCCF)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.
What is the InChIKey of 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The InChIKey is GKORGQNYZNSKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-19-10-11-21-22(7-2-9-24(21)31-16-5-13-29)26(19)36-27-23(8-4-15-32-27)25-12-17-33-28(35-25)34-20-6-3-14-30-18-20/h2,4,7-12,15,17,20,30-31H,3,5-6,13-14,16,18H2,1H3,(H,33,34,35).
What are the key properties of 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine has a molecular weight of 486.60 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 135328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).