Doramapimod

C31H37N5O3 — CID 156422

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5
InChIInChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
MW527.70 g/mol
LogP5.70
Rot. Bonds8

About Doramapimod

Doramapimod (PubChem CID 156422) has the molecular formula C31H37N5O3 and a molecular weight of 527.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound NameDoramapimod
PubChem CID156422
Molecular FormulaC31H37N5O3
Molecular Weight527.70 g/mol
Exact Mass527.29
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5
InChIInChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
XLogP5.70
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity777

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-49095397
CID 45109868
3-[3-tert-butyl-1-(6-methylpyridin-3-yl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
CID 9936768
3-[3-tert-butyl-1-(6-methoxypyridin-3-yl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
CID 10165915
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-imidazol-1-yl-ethoxy)-naphthalen-1-yl]-urea
CID 10301047
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(4-{2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy}naphthalen-1-yl)urea
CID 11731370
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198319
1-[2-(4-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]urea
CID 10256389
1-[2-(3-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]urea
CID 10896702
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(pyridin-3-yl)ethoxy]naphthalen-1-yl}urea
CID 11103319
3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
CID 10114928
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-thiomorpholin-4-yl-ethoxy)-naphthalen-1-yl]urea
CID 10143733
1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
CID 10185343

Frequently Asked Questions

What is the IUPAC name of Doramapimod?
The IUPAC name of Doramapimod (CID 156422) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for Doramapimod?
The canonical SMILES for Doramapimod is CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5.
What is the InChIKey of Doramapimod?
The InChIKey is MVCOAUNKQVWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37).
What are the key properties of Doramapimod?
Doramapimod has a molecular weight of 527.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Doramapimod is sourced from PubChem (CID 156422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).