propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate

C23H21N5O2 — CID 58578166

IUPACpropan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc(NCc3ccncc3)c3ccncc3n2)c1
InChIInChI=1S/C23H21N5O2/c1-15(2)30-23(29)18-5-3-4-17(12-18)21-27-20-14-25-11-8-19(20)22(28-21)26-13-16-6-9-24-10-7-16/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)
InChIKeyVQDNTRWSMRUACW-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.26
Rot. Bonds6

About propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate

propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate (PubChem CID 58578166) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate
PubChem CID58578166
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Namepropan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc(NCc3ccncc3)c3ccncc3n2)c1
InChIInChI=1S/C23H21N5O2/c1-15(2)30-23(29)18-5-3-4-17(12-18)21-27-20-14-25-11-8-19(20)22(28-21)26-13-16-6-9-24-10-7-16/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)
InChIKeyVQDNTRWSMRUACW-UHFFFAOYSA-N
XLogP4.26
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate?
The IUPAC name of propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate (CID 58578166) is propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate is CC(C)OC(=O)c1cccc(-c2nc(NCc3ccncc3)c3ccncc3n2)c1.
What is the InChIKey of propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate?
The InChIKey is VQDNTRWSMRUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15(2)30-23(29)18-5-3-4-17(12-18)21-27-20-14-25-11-8-19(20)22(28-21)26-13-16-6-9-24-10-7-16/h3-12,14-15H,13H2,1-2H3,(H,26,27,28).
What are the key properties of propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate?
propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(pyridin-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 58578166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).