4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate

C31H30FN11O5 — CID 69187663

IUPAC4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate
SMILESCCOc1nc(N)nc2ncc(-c3cc(F)ccc3OC)nc12.CCOc1nc(N)nc2ncc(-c3ccc(NC(=O)OC)cc3)nc12
InChIInChI=1S/C16H16N6O3.C15H14FN5O2/c1-3-25-14-12-13(21-15(17)22-14)18-8-11(20-12)9-4-6-10(7-5-9)19-16(23)24-2;1-3-23-14-12-13(20-15(17)21-14)18-7-10(19-12)9-6-8(16)4-5-11(9)22-2/h4-8H,3H2,1-2H3,(H,19,23)(H2,17,18,21,22);4-7H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyJTWDKFIFNAMCOY-UHFFFAOYSA-N
MW655.65 g/mol
LogP4.46
Rot. Bonds8

About 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate

4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate (PubChem CID 69187663) has the molecular formula C31H30FN11O5 and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Name4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate
PubChem CID69187663
Molecular FormulaC31H30FN11O5
Molecular Weight655.65 g/mol
Exact Mass655.24
IUPAC Name4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate
SMILESCCOc1nc(N)nc2ncc(-c3cc(F)ccc3OC)nc12.CCOc1nc(N)nc2ncc(-c3ccc(NC(=O)OC)cc3)nc12
InChIInChI=1S/C16H16N6O3.C15H14FN5O2/c1-3-25-14-12-13(21-15(17)22-14)18-8-11(20-12)9-4-6-10(7-5-9)19-16(23)24-2;1-3-23-14-12-13(20-15(17)21-14)18-7-10(19-12)9-6-8(16)4-5-11(9)22-2/h4-8H,3H2,1-2H3,(H,19,23)(H2,17,18,21,22);4-7H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyJTWDKFIFNAMCOY-UHFFFAOYSA-N
XLogP4.46
TPSA221.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate?
The IUPAC name of 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate (CID 69187663) is 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate.
What is the SMILES notation for 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate?
The canonical SMILES for 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate is CCOc1nc(N)nc2ncc(-c3cc(F)ccc3OC)nc12.CCOc1nc(N)nc2ncc(-c3ccc(NC(=O)OC)cc3)nc12.
What is the InChIKey of 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate?
The InChIKey is JTWDKFIFNAMCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3.C15H14FN5O2/c1-3-25-14-12-13(21-15(17)22-14)18-8-11(20-12)9-4-6-10(7-5-9)19-16(23)24-2;1-3-23-14-12-13(20-15(17)21-14)18-7-10(19-12)9-6-8(16)4-5-11(9)22-2/h4-8H,3H2,1-2H3,(H,19,23)(H2,17,18,21,22);4-7H,3H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate?
4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate has a molecular weight of 655.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine;methyl N-[4-(2-amino-4-ethoxypteridin-6-yl)phenyl]carbamate is sourced from PubChem (CID 69187663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).