3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

C17H18N4O2 — CID 155328393

IUPAC3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2c[nH]c3cccnc23)c(NC2CCCCC2)c1=O
InChIInChI=1S/C17H18N4O2/c22-16-14(20-10-5-2-1-3-6-10)15(17(16)23)21-12-9-19-11-7-4-8-18-13(11)12/h4,7-10,19-21H,1-3,5-6H2
InChIKeyOJICSHSQEWICDZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.65
Rot. Bonds4

About 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155328393) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID155328393
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2c[nH]c3cccnc23)c(NC2CCCCC2)c1=O
InChIInChI=1S/C17H18N4O2/c22-16-14(20-10-5-2-1-3-6-10)15(17(16)23)21-12-9-19-11-7-4-8-18-13(11)12/h4,7-10,19-21H,1-3,5-6H2
InChIKeyOJICSHSQEWICDZ-UHFFFAOYSA-N
XLogP2.65
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

cyclohexylmethyl N-(1H-pyrrolo[3,2-b]pyridin-3-yl)carbamate
CID 154652727
3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione
CID 155328312
3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione
CID 175497517
1-(1-phenylpiperidin-4-yl)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 146642263
6-chloro-N-cyclohexyl-8-methylquinolin-5-amine
CID 43674648
3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
CID 142180811
N-cycloheptyl-8-nitroquinolin-5-amine
CID 43386323
[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-3-en-1-yl]carbamic acid
CID 68553483
3-N-cyclohexylpyridine-2,3-diamine
CID 59587824
3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione
CID 155725344
3-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 67247276
4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-one
CID 59223668

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (CID 155328393) is 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2c[nH]c3cccnc23)c(NC2CCCCC2)c1=O.
What is the InChIKey of 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OJICSHSQEWICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-16-14(20-10-5-2-1-3-6-10)15(17(16)23)21-12-9-19-11-7-4-8-18-13(11)12/h4,7-10,19-21H,1-3,5-6H2.
What are the key properties of 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?
3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 310.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155328393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).