2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid

C17H15N7O2 — CID 20583348

IUPAC2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid
SMILESNc1nc(N)c2nc(Cn3ccc4cc(CC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C17H15N7O2/c18-15-14-16(23-17(19)22-15)20-7-11(21-14)8-24-4-3-10-5-9(6-13(25)26)1-2-12(10)24/h1-5,7H,6,8H2,(H,25,26)(H4,18,19,20,22,23)
InChIKeyCTBDOBFLMIUAII-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.21
Rot. Bonds4

About 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid

2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid (PubChem CID 20583348) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid
PubChem CID20583348
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid
SMILESNc1nc(N)c2nc(Cn3ccc4cc(CC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C17H15N7O2/c18-15-14-16(23-17(19)22-15)20-7-11(21-14)8-24-4-3-10-5-9(6-13(25)26)1-2-12(10)24/h1-5,7H,6,8H2,(H,25,26)(H4,18,19,20,22,23)
InChIKeyCTBDOBFLMIUAII-UHFFFAOYSA-N
XLogP1.21
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid (CID 20583348) is 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid is Nc1nc(N)c2nc(Cn3ccc4cc(CC(=O)O)ccc43)cnc2n1.
What is the InChIKey of 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid?
The InChIKey is CTBDOBFLMIUAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2/c18-15-14-16(23-17(19)22-15)20-7-11(21-14)8-24-4-3-10-5-9(6-13(25)26)1-2-12(10)24/h1-5,7H,6,8H2,(H,25,26)(H4,18,19,20,22,23).
What are the key properties of 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid?
2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid has a molecular weight of 349.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-diaminopteridin-6-yl)methyl]indol-5-yl]acetic acid is sourced from PubChem (CID 20583348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).