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

C21H25N5O3 — CID 11567408

IUPACmethyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)c3ccc(=O)n(C4CCCCC4)c3n2)cn1C
InChIInChI=1S/C21H25N5O3/c1-13-16-9-10-18(27)26(15-7-5-4-6-8-15)19(16)24-21(22-13)23-14-11-17(20(28)29-3)25(2)12-14/h9-12,15H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyWMSYBCWDMQQJJD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.47
Rot. Bonds4

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

methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate (PubChem CID 11567408) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
PubChem CID11567408
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Namemethyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)c3ccc(=O)n(C4CCCCC4)c3n2)cn1C
InChIInChI=1S/C21H25N5O3/c1-13-16-9-10-18(27)26(15-7-5-4-6-8-15)19(16)24-21(22-13)23-14-11-17(20(28)29-3)25(2)12-14/h9-12,15H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyWMSYBCWDMQQJJD-UHFFFAOYSA-N
XLogP3.47
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
CID 11523774
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-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70304240
methyl 4-[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate
CID 87578124
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
[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
2-amino-8-(4-methoxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258910
2-amino-8-(4-hydroxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258864
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
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate (CID 11567408) is methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(Nc2nc(C)c3ccc(=O)n(C4CCCCC4)c3n2)cn1C.
What is the InChIKey of methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is WMSYBCWDMQQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-16-9-10-18(27)26(15-7-5-4-6-8-15)19(16)24-21(22-13)23-14-11-17(20(28)29-3)25(2)12-14/h9-12,15H,4-8H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 11567408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).