5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid

C24H21N5O2 — CID 163290206

IUPAC5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid
SMILESNc1ncc(CN2CCc3cc(-c4cccc5cc(C(=O)O)ccc45)ccc32)c(N)n1
InChIInChI=1S/C24H21N5O2/c25-22-18(12-27-24(26)28-22)13-29-9-8-16-10-15(5-7-21(16)29)19-3-1-2-14-11-17(23(30)31)4-6-20(14)19/h1-7,10-12H,8-9,13H2,(H,30,31)(H4,25,26,27,28)
InChIKeyWCRRDRZLEILUGP-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.72
Rot. Bonds4

About 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid

5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid (PubChem CID 163290206) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid
PubChem CID163290206
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid
SMILESNc1ncc(CN2CCc3cc(-c4cccc5cc(C(=O)O)ccc45)ccc32)c(N)n1
InChIInChI=1S/C24H21N5O2/c25-22-18(12-27-24(26)28-22)13-29-9-8-16-10-15(5-7-21(16)29)19-3-1-2-14-11-17(23(30)31)4-6-20(14)19/h1-7,10-12H,8-9,13H2,(H,30,31)(H4,25,26,27,28)
InChIKeyWCRRDRZLEILUGP-UHFFFAOYSA-N
XLogP3.72
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid (CID 163290206) is 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid is Nc1ncc(CN2CCc3cc(-c4cccc5cc(C(=O)O)ccc45)ccc32)c(N)n1.
What is the InChIKey of 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid?
The InChIKey is WCRRDRZLEILUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-22-18(12-27-24(26)28-22)13-29-9-8-16-10-15(5-7-21(16)29)19-3-1-2-14-11-17(23(30)31)4-6-20(14)19/h1-7,10-12H,8-9,13H2,(H,30,31)(H4,25,26,27,28).
What are the key properties of 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid?
5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid has a molecular weight of 411.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 163290206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).