2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

C23H28N6O2 — CID 167503531

IUPAC2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](NC(C)(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)26-16-9-10-29(13-16)21-8-7-18(27-28-21)17-6-5-15(11-20(17)30)19-12-22(31-4)25-14-24-19/h5-8,11-12,14,16,26,30H,9-10,13H2,1-4H3/t16-/m0/s1
InChIKeyTVZCTMJPNZYILI-INIZCTEOSA-N
MW420.52 g/mol
LogP3.28
Rot. Bonds5

About 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 167503531) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID167503531
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](NC(C)(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)26-16-9-10-29(13-16)21-8-7-18(27-28-21)17-6-5-15(11-20(17)30)19-12-22(31-4)25-14-24-19/h5-8,11-12,14,16,26,30H,9-10,13H2,1-4H3/t16-/m0/s1
InChIKeyTVZCTMJPNZYILI-INIZCTEOSA-N
XLogP3.28
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (CID 167503531) is 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2ccc(-c3ccc(N4CC[C@H](NC(C)(C)C)C4)nn3)c(O)c2)ncn1.
What is the InChIKey of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is TVZCTMJPNZYILI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)26-16-9-10-29(13-16)21-8-7-18(27-28-21)17-6-5-15(11-20(17)30)19-12-22(31-4)25-14-24-19/h5-8,11-12,14,16,26,30H,9-10,13H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 420.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 167503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).