2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C27H30N6O — CID 170627892

IUPAC2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CC2CCC2)c1
InChIInChI=1S/C27H30N6O/c1-19-12-14-32(25-18-24(30-31-27(25)28)23-7-2-3-8-26(23)34)15-16-33(19)22-11-13-29-21(17-22)10-9-20-5-4-6-20/h2-3,7-8,11,13,17-20,34H,4-6,12,14-16H2,1H3,(H2,28,31)/t19-/m1/s1
InChIKeySKQQHDJFYHVPGK-LJQANCHMSA-N
MW454.58 g/mol
LogP4.08
Rot. Bonds3

About 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627892) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170627892
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CC2CCC2)c1
InChIInChI=1S/C27H30N6O/c1-19-12-14-32(25-18-24(30-31-27(25)28)23-7-2-3-8-26(23)34)15-16-33(19)22-11-13-29-21(17-22)10-9-20-5-4-6-20/h2-3,7-8,11,13,17-20,34H,4-6,12,14-16H2,1H3,(H2,28,31)/t19-/m1/s1
InChIKeySKQQHDJFYHVPGK-LJQANCHMSA-N
XLogP4.08
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol with MolForge

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Launch Full Analysis

Related Compounds

2-[6-amino-5-[(5S)-5-methyl-4-[2-(3-piperidin-1-ylprop-1-ynyl)-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627906
2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627830
2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627815
2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628295
2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627781
2-[6-amino-5-[(5R)-5-methyl-4-[2-[2-(1-methylazetidin-3-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 177249567
2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466845
2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628339
2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628531
2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628296
2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627622
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627892) is 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CC2CCC2)c1.
What is the InChIKey of 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is SKQQHDJFYHVPGK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19-12-14-32(25-18-24(30-31-27(25)28)23-7-2-3-8-26(23)34)15-16-33(19)22-11-13-29-21(17-22)10-9-20-5-4-6-20/h2-3,7-8,11,13,17-20,34H,4-6,12,14-16H2,1H3,(H2,28,31)/t19-/m1/s1.
What are the key properties of 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 454.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).