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

C29H35N7O — CID 170627906

IUPAC2-[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
SMILESC[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCCC2)c1
InChIInChI=1S/C29H35N7O/c1-22-12-17-35(27-21-26(32-33-29(27)30)25-9-3-4-10-28(25)37)18-19-36(22)24-11-13-31-23(20-24)8-7-16-34-14-5-2-6-15-34/h3-4,9-11,13,20-22,37H,2,5-6,12,14-19H2,1H3,(H2,30,33)/t22-/m0/s1
InChIKeyVHHSHRRDOWXYJW-QFIPXVFZSA-N
MW497.65 g/mol
LogP3.77
Rot. Bonds4

About 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

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 (PubChem CID 170627906) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170627906
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name2-[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
SMILESC[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCCC2)c1
InChIInChI=1S/C29H35N7O/c1-22-12-17-35(27-21-26(32-33-29(27)30)25-9-3-4-10-28(25)37)18-19-36(22)24-11-13-31-23(20-24)8-7-16-34-14-5-2-6-15-34/h3-4,9-11,13,20-22,37H,2,5-6,12,14-19H2,1H3,(H2,30,33)/t22-/m0/s1
InChIKeyVHHSHRRDOWXYJW-QFIPXVFZSA-N
XLogP3.77
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(5R)-4-[2-(2-cyclobutylethynyl)-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627892
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-[(5R)-4-[2-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628107
2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane
CID 170627692
2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466976
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-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol
CID 167466686
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrrolidine-3-carbonitrile
CID 170628281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is VHHSHRRDOWXYJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N7O/c1-22-12-17-35(27-21-26(32-33-29(27)30)25-9-3-4-10-28(25)37)18-19-36(22)24-11-13-31-23(20-24)8-7-16-34-14-5-2-6-15-34/h3-4,9-11,13,20-22,37H,2,5-6,12,14-19H2,1H3,(H2,30,33)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.65 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170627906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).