methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H27FN6O3 — CID 122189174

IUPACmethyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1
InChIInChI=1S/C23H27FN6O3/c1-29(2)13-23(22(32)28-16-6-4-5-15(11-16)21(31)33-3)7-9-30(10-8-23)20-18-17(24)12-25-19(18)26-14-27-20/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,28,32)(H,25,26,27)
InChIKeyHXOGWFKVKCOUQG-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.67
Rot. Bonds6

About methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189174) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189174
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1
InChIInChI=1S/C23H27FN6O3/c1-29(2)13-23(22(32)28-16-6-4-5-15(11-16)21(31)33-3)7-9-30(10-8-23)20-18-17(24)12-25-19(18)26-14-27-20/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,28,32)(H,25,26,27)
InChIKeyHXOGWFKVKCOUQG-UHFFFAOYSA-N
XLogP2.67
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
methyl 2-bromo-5-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)benzoate
CID 71720884
Lepzacitinib
CID 138624627
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
methyl 2-[3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 122189157
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
CID 122189173
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189174) is methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is HXOGWFKVKCOUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-29(2)13-23(22(32)28-16-6-4-5-15(11-16)21(31)33-3)7-9-30(10-8-23)20-18-17(24)12-25-19(18)26-14-27-20/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,28,32)(H,25,26,27).
What are the key properties of methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 454.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).