methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate

C27H29FN4O4 — CID 86271393

IUPACmethyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ncnc4[nH]3)CC2)CC1
InChIInChI=1S/C27H29FN4O4/c1-35-23-8-7-19(28)13-20(23)24-21-14-22(31-25(21)30-15-29-24)16-9-11-32(12-10-16)26(33)17-3-5-18(6-4-17)27(34)36-2/h7-9,13-15,17-18H,3-6,10-12H2,1-2H3,(H,29,30,31)
InChIKeyXGZJAFQVDDEWEH-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.37
Rot. Bonds5

About methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate

methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 86271393) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID86271393
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Namemethyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ncnc4[nH]3)CC2)CC1
InChIInChI=1S/C27H29FN4O4/c1-35-23-8-7-19(28)13-20(23)24-21-14-22(31-25(21)30-15-29-24)16-9-11-32(12-10-16)26(33)17-3-5-18(6-4-17)27(34)36-2/h7-9,13-15,17-18H,3-6,10-12H2,1-2H3,(H,29,30,31)
InChIKeyXGZJAFQVDDEWEH-UHFFFAOYSA-N
XLogP4.37
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-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

1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 86270810
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271007
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
CID 86271571
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 118897436
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90420079
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90413514
[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone
CID 90419830
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid
CID 90420143
4-[4-(3-amino-5-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86730983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate (CID 86271393) is methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CC=C(c3cc4c(-c5cc(F)ccc5OC)ncnc4[nH]3)CC2)CC1.
What is the InChIKey of methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is XGZJAFQVDDEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-35-23-8-7-19(28)13-20(23)24-21-14-22(31-25(21)30-15-29-24)16-9-11-32(12-10-16)26(33)17-3-5-18(6-4-17)27(34)36-2/h7-9,13-15,17-18H,3-6,10-12H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86271393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).