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

C21H24N6O3 — CID 122189154

IUPACmethyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C21H24N6O3/c1-13-11-23-17-16(13)18(25-12-24-17)27-8-6-21(22,7-9-27)20(29)26-15-5-3-4-14(10-15)19(28)30-2/h3-5,10-12H,6-9,22H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyLBMPEUDJKWLTOC-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.99
Rot. Bonds4

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

methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189154) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189154
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Namemethyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C21H24N6O3/c1-13-11-23-17-16(13)18(25-12-24-17)27-8-6-21(22,7-9-27)20(29)26-15-5-3-4-14(10-15)19(28)30-2/h3-5,10-12H,6-9,22H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyLBMPEUDJKWLTOC-UHFFFAOYSA-N
XLogP1.99
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189154) is methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is LBMPEUDJKWLTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-11-23-17-16(13)18(25-12-24-17)27-8-6-21(22,7-9-27)20(29)26-15-5-3-4-14(10-15)19(28)30-2/h3-5,10-12H,6-9,22H2,1-2H3,(H,26,29)(H,23,24,25).
What are the key properties of methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 408.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).