3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid

C24H23N5O4 — CID 66958858

IUPAC3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(C(=O)O)c3)c2c1=O
InChIInChI=1S/C24H23N5O4/c1-24(2,33)19-8-7-16(12-25-19)17-10-18-20(22(30)29(3)13-27-18)21(28-17)26-11-14-5-4-6-15(9-14)23(31)32/h4-10,12-13,33H,11H2,1-3H3,(H,26,28)(H,31,32)
InChIKeyXBGUOAIMMPNUFF-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.93
Rot. Bonds6

About 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid

3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid (PubChem CID 66958858) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid
PubChem CID66958858
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(C(=O)O)c3)c2c1=O
InChIInChI=1S/C24H23N5O4/c1-24(2,33)19-8-7-16(12-25-19)17-10-18-20(22(30)29(3)13-27-18)21(28-17)26-11-14-5-4-6-15(9-14)23(31)32/h4-10,12-13,33H,11H2,1-3H3,(H,26,28)(H,31,32)
InChIKeyXBGUOAIMMPNUFF-UHFFFAOYSA-N
XLogP2.93
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid (CID 66958858) is 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(C(=O)O)c3)c2c1=O.
What is the InChIKey of 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid?
The InChIKey is XBGUOAIMMPNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-24(2,33)19-8-7-16(12-25-19)17-10-18-20(22(30)29(3)13-27-18)21(28-17)26-11-14-5-4-6-15(9-14)23(31)32/h4-10,12-13,33H,11H2,1-3H3,(H,26,28)(H,31,32).
What are the key properties of 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid?
3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid has a molecular weight of 445.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 66958858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).