4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine

C46H44F3N15O4 — CID 87729687

IUPAC4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine
SMILESCC(C)Oc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.CCCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.COCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H16FN5O.C15H14FN5O2.C15H14FN5O/c1-2-3-8-23-15-13-14(21-16(18)22-15)19-9-12(20-13)10-4-6-11(17)7-5-10;1-22-6-7-23-14-12-13(20-15(17)21-14)18-8-11(19-12)9-2-4-10(16)5-3-9;1-8(2)22-14-12-13(20-15(17)21-14)18-7-11(19-12)9-3-5-10(16)6-4-9/h4-7,9H,2-3,8H2,1H3,(H2,18,19,21,22);2-5,8H,6-7H2,1H3,(H2,17,18,20,21);3-8H,1-2H3,(H2,17,18,20,21)
InChIKeyRRLPNFXDCHPJEC-UHFFFAOYSA-N
MW927.95 g/mol
LogP7.42
Rot. Bonds13

About 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine

4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine (PubChem CID 87729687) has the molecular formula C46H44F3N15O4 and a molecular weight of 927.95 g/mol. Its IUPAC name is 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine.

Molecular Properties

Compound Name4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine
PubChem CID87729687
Molecular FormulaC46H44F3N15O4
Molecular Weight927.95 g/mol
Exact Mass927.37
IUPAC Name4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine
SMILESCC(C)Oc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.CCCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.COCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H16FN5O.C15H14FN5O2.C15H14FN5O/c1-2-3-8-23-15-13-14(21-16(18)22-15)19-9-12(20-13)10-4-6-11(17)7-5-10;1-22-6-7-23-14-12-13(20-15(17)21-14)18-8-11(19-12)9-2-4-10(16)5-3-9;1-8(2)22-14-12-13(20-15(17)21-14)18-7-11(19-12)9-3-5-10(16)6-4-9/h4-7,9H,2-3,8H2,1H3,(H2,18,19,21,22);2-5,8H,6-7H2,1H3,(H2,17,18,20,21);3-8H,1-2H3,(H2,17,18,20,21)
InChIKeyRRLPNFXDCHPJEC-UHFFFAOYSA-N
XLogP7.42
TPSA269.66 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.95
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine?
The IUPAC name of 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine (CID 87729687) is 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine.
What is the SMILES notation for 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine?
The canonical SMILES for 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine is CC(C)Oc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.CCCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.COCCOc1nc(N)nc2ncc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine?
The InChIKey is RRLPNFXDCHPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O.C15H14FN5O2.C15H14FN5O/c1-2-3-8-23-15-13-14(21-16(18)22-15)19-9-12(20-13)10-4-6-11(17)7-5-10;1-22-6-7-23-14-12-13(20-15(17)21-14)18-8-11(19-12)9-2-4-10(16)5-3-9;1-8(2)22-14-12-13(20-15(17)21-14)18-7-11(19-12)9-3-5-10(16)6-4-9/h4-7,9H,2-3,8H2,1H3,(H2,18,19,21,22);2-5,8H,6-7H2,1H3,(H2,17,18,20,21);3-8H,1-2H3,(H2,17,18,20,21).
What are the key properties of 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine?
4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine has a molecular weight of 927.95 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-(4-fluorophenyl)pteridin-2-amine;6-(4-fluorophenyl)-4-(2-methoxyethoxy)pteridin-2-amine;6-(4-fluorophenyl)-4-propan-2-yloxypteridin-2-amine is sourced from PubChem (CID 87729687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).