2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol

C24H32N6O — CID 153348863

IUPAC2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1
InChIInChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyFWCHBBAOVXWQEJ-LJQANCHMSA-N
MW420.56 g/mol
LogP4.09
Rot. Bonds4

About 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 153348863) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID153348863
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1
InChIInChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyFWCHBBAOVXWQEJ-LJQANCHMSA-N
XLogP4.09
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol 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

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
CID 153348690
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536652
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
CID 156844658
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139535207
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536626
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol (CID 153348863) is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol is CCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1.
What is the InChIKey of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FWCHBBAOVXWQEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 420.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 153348863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).