2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol

C26H30N8O — CID 170628510

IUPAC2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
SMILESNCC#Cc1nccc(N2CCC3(CCCN(c4cc(-c5ccccc5O)nnc4N)C3)CC2)n1
InChIInChI=1S/C26H30N8O/c27-12-3-7-23-29-13-8-24(30-23)33-15-10-26(11-16-33)9-4-14-34(18-26)21-17-20(31-32-25(21)28)19-5-1-2-6-22(19)35/h1-2,5-6,8,13,17,35H,4,9-12,14-16,18,27H2,(H2,28,32)
InChIKeyCSAFCJBBUBLSNN-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.42
Rot. Bonds3

About 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol (PubChem CID 170628510) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
PubChem CID170628510
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
SMILESNCC#Cc1nccc(N2CCC3(CCCN(c4cc(-c5ccccc5O)nnc4N)C3)CC2)n1
InChIInChI=1S/C26H30N8O/c27-12-3-7-23-29-13-8-24(30-23)33-15-10-26(11-16-33)9-4-14-34(18-26)21-17-20(31-32-25(21)28)19-5-1-2-6-22(19)35/h1-2,5-6,8,13,17,35H,4,9-12,14-16,18,27H2,(H2,28,32)
InChIKeyCSAFCJBBUBLSNN-UHFFFAOYSA-N
XLogP2.42
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
CID 170628411
2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
CID 170628000
N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170627878
2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628278
2-[6-amino-5-[4-[2-[3-(1,4-oxazepan-4-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627968
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea
CID 177249574
tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
CID 170628329
2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628252
2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628271
2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 170627610
2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628541
2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
CID 170627990

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol (CID 170628510) is 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol is NCC#Cc1nccc(N2CCC3(CCCN(c4cc(-c5ccccc5O)nnc4N)C3)CC2)n1.
What is the InChIKey of 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol?
The InChIKey is CSAFCJBBUBLSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c27-12-3-7-23-29-13-8-24(30-23)33-15-10-26(11-16-33)9-4-14-34(18-26)21-17-20(31-32-25(21)28)19-5-1-2-6-22(19)35/h1-2,5-6,8,13,17,35H,4,9-12,14-16,18,27H2,(H2,28,32).
What are the key properties of 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol has a molecular weight of 470.58 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).