2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol

C27H33N7O — CID 153348690

IUPAC2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
SMILESCCC1=CC(c2ccc(-c3ccn4nncc4c3)cc2O)=NN=C(N2CCC(NC(C)(C)C)C2)C1
InChIInChI=1S/C27H33N7O/c1-5-18-12-24(30-31-26(13-18)33-10-9-21(17-33)29-27(2,3)4)23-7-6-19(15-25(23)35)20-8-11-34-22(14-20)16-28-32-34/h6-8,11-12,14-16,21,29,35H,5,9-10,13,17H2,1-4H3
InChIKeyVBUDHXHSPFHFSZ-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.41
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol (PubChem CID 153348690) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
PubChem CID153348690
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
SMILESCCC1=CC(c2ccc(-c3ccn4nncc4c3)cc2O)=NN=C(N2CCC(NC(C)(C)C)C2)C1
InChIInChI=1S/C27H33N7O/c1-5-18-12-24(30-31-26(13-18)33-10-9-21(17-33)29-27(2,3)4)23-7-6-19(15-25(23)35)20-8-11-34-22(14-20)16-28-32-34/h6-8,11-12,14-16,21,29,35H,5,9-10,13,17H2,1-4H3
InChIKeyVBUDHXHSPFHFSZ-UHFFFAOYSA-N
XLogP4.41
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348863
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-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536652
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol
CID 156887604
2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139535207
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503531

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol?
The IUPAC name of 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) is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol.
What is the SMILES notation for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol?
The canonical SMILES for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol is CCC1=CC(c2ccc(-c3ccn4nncc4c3)cc2O)=NN=C(N2CCC(NC(C)(C)C)C2)C1.
What is the InChIKey of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol?
The InChIKey is VBUDHXHSPFHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-5-18-12-24(30-31-26(13-18)33-10-9-21(17-33)29-27(2,3)4)23-7-6-19(15-25(23)35)20-8-11-34-22(14-20)16-28-32-34/h6-8,11-12,14-16,21,29,35H,5,9-10,13,17H2,1-4H3.
What are the key properties of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol?
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol has a molecular weight of 471.61 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol is sourced from PubChem (CID 153348690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).