methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate

C21H24FN5O4 — CID 11582752

IUPACmethyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(CC4CCOCC4)c3n2)cn1C
InChIInChI=1S/C21H24FN5O4/c1-12-15-9-16(22)19(28)27(10-13-4-6-31-7-5-13)18(15)25-21(23-12)24-14-8-17(20(29)30-3)26(2)11-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,23,24,25)
InChIKeyLOJGHHZSHDEROB-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 11582752) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID11582752
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Namemethyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(CC4CCOCC4)c3n2)cn1C
InChIInChI=1S/C21H24FN5O4/c1-12-15-9-16(22)19(28)27(10-13-4-6-31-7-5-13)18(15)25-21(23-12)24-14-8-17(20(29)30-3)26(2)11-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,23,24,25)
InChIKeyLOJGHHZSHDEROB-UHFFFAOYSA-N
XLogP2.53
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
CID 11633332
methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
CID 11567408
[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
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-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 71249900
methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
CID 139329629
2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 138606570
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 122538752
methyl 1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 129223778
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
tert-butyl N-[7-fluoro-2,4-dioxo-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazolin-6-yl]carbamate
CID 140808698
6-(4-cyclopentyl-2-methylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 90210686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of 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) is methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(CC4CCOCC4)c3n2)cn1C.
What is the InChIKey of methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is LOJGHHZSHDEROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-12-15-9-16(22)19(28)27(10-13-4-6-31-7-5-13)18(15)25-21(23-12)24-14-8-17(20(29)30-3)26(2)11-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 11582752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).