4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid

C22H20BrN5O4 — CID 11605701

IUPAC4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(Br)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)cc1
InChIInChI=1S/C22H20BrN5O4/c1-12-16-9-17(23)20(29)28(10-13-4-6-15(32-3)7-5-13)19(16)26-22(24-12)25-14-8-18(21(30)31)27(2)11-14/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,26)
InChIKeyBAVTXNGYBMKLKX-UHFFFAOYSA-N
MW498.34 g/mol
LogP3.70
Rot. Bonds6

About 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid

4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 11605701) has the molecular formula C22H20BrN5O4 and a molecular weight of 498.34 g/mol. Its IUPAC name is 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
PubChem CID11605701
Molecular FormulaC22H20BrN5O4
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Name4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(Br)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)cc1
InChIInChI=1S/C22H20BrN5O4/c1-12-16-9-17(23)20(29)28(10-13-4-6-15(32-3)7-5-13)19(16)26-22(24-12)25-14-8-18(21(30)31)27(2)11-14/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,26)
InChIKeyBAVTXNGYBMKLKX-UHFFFAOYSA-N
XLogP3.70
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid (CID 11605701) is 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid is COc1ccc(Cn2c(=O)c(Br)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)cc1.
What is the InChIKey of 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is BAVTXNGYBMKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4/c1-12-16-9-17(23)20(29)28(10-13-4-6-15(32-3)7-5-13)19(16)26-22(24-12)25-14-8-18(21(30)31)27(2)11-14/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,26).
What are the key properties of 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 498.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-8-[(4-methoxyphenyl)methyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 11605701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).