[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate

C21H24FN5O5 — CID 69371966

IUPAC[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
SMILESCOC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(OC(=O)O)n(C)c4)nc32)CC1
InChIInChI=1S/C21H24FN5O5/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-20(23-11)24-12-8-17(26(2)10-12)32-21(29)30/h8-10,13-14H,4-7H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyORTMOPLRIGXVRH-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.51
Rot. Bonds5

About [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate

[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate (PubChem CID 69371966) has the molecular formula C21H24FN5O5 and a molecular weight of 445.45 g/mol. Its IUPAC name is [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
PubChem CID69371966
Molecular FormulaC21H24FN5O5
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
SMILESCOC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(OC(=O)O)n(C)c4)nc32)CC1
InChIInChI=1S/C21H24FN5O5/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-20(23-11)24-12-8-17(26(2)10-12)32-21(29)30/h8-10,13-14H,4-7H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyORTMOPLRIGXVRH-UHFFFAOYSA-N
XLogP3.51
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate 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-methylpyrrole-2-carboxylic acid
CID 11633332
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
4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
CID 11523774
[4-[(4,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(1-phenylethyl)pyrrol-2-yl] hydrogen carbonate
CID 69372969
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
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
2-amino-6-bromo-8-cyclopropyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 71131657
[8-cyclopentyl-4-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl] N-(1H-pyrazol-5-yl)carbamate
CID 67238200
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679

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-methylpyrrol-2-yl] hydrogen carbonate?
The IUPAC name of [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) is [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate?
The canonical SMILES for [4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate is COC1CCC(n2c(=O)c(F)cc3c(C)nc(Nc4cc(OC(=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-methylpyrrol-2-yl] hydrogen carbonate?
The InChIKey is ORTMOPLRIGXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5/c1-11-15-9-16(22)19(28)27(13-4-6-14(31-3)7-5-13)18(15)25-20(23-11)24-12-8-17(26(2)10-12)32-21(29)30/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-methylpyrrol-2-yl] hydrogen carbonate?
[4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate has a molecular weight of 445.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylpyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 69371966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).