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

C21H24FN5O4 — CID 11633332

IUPAC4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)CC1
InChIInChI=1S/C21H24FN5O4/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-21(23-11)24-12-8-17(20(29)30)26(2)10-12/h8-10,13-14H,4-7H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyIUASXEQBILKHAK-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.15
Rot. Bonds5

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

4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 11633332) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
PubChem CID11633332
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
SMILESCOC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)CC1
InChIInChI=1S/C21H24FN5O4/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-21(23-11)24-12-8-17(20(29)30)26(2)10-12/h8-10,13-14H,4-7H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyIUASXEQBILKHAK-UHFFFAOYSA-N
XLogP3.15
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
CID 69371966
4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
CID 11523774
methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate
CID 11582752
methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
CID 11567408
CID 88936750
CID 88936750
methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate
CID 25096430
2-amino-8-(4-methoxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258910
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
2-amino-6-bromo-8-cyclopropyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 71131657
2-[4-[2-amino-6-(5-fluoro-2-methoxy-3-pyridinyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]oxyacetamide
CID 67238402
[4-[[7-cyclopentyl-6-(1-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70685778
1-cyclopropyl-6-fluoro-3-hydroxy-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 22632976

Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid (CID 11633332) is 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid is COC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(C(=O)O)n(C)c4)nc32)CC1.
What is the InChIKey of 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is IUASXEQBILKHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-21(23-11)24-12-8-17(20(29)30)26(2)10-12/h8-10,13-14H,4-7H2,1-3H3,(H,29,30)(H,23,24,25).
What are the key properties of 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid?
4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 429.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 11633332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).