2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol

C35H37N7O3 — CID 137291776

IUPAC2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol
SMILESCC(Cc1ccccc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N
InChIInChI=1S/C35H37N7O3/c1-22-10-8-9-17-42(22)30-20-28(38-40-34(30)36)27-19-25(15-16-31(27)43)45-32-14-7-6-13-26(32)29-21-33(35(37)41-39-29)44-23(2)18-24-11-4-3-5-12-24/h3-7,11-16,19-23,43H,8-10,17-18H2,1-2H3,(H2,36,40)(H2,37,41)/t22-,23?/m0/s1
InChIKeyMTPIATSDDKBSEU-NQCNTLBGSA-N
MW603.73 g/mol
LogP6.65
Rot. Bonds9

About 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol

2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol (PubChem CID 137291776) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol
PubChem CID137291776
Molecular FormulaC35H37N7O3
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC Name2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol
SMILESCC(Cc1ccccc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N
InChIInChI=1S/C35H37N7O3/c1-22-10-8-9-17-42(22)30-20-28(38-40-34(30)36)27-19-25(15-16-31(27)43)45-32-14-7-6-13-26(32)29-21-33(35(37)41-39-29)44-23(2)18-24-11-4-3-5-12-24/h3-7,11-16,19-23,43H,8-10,17-18H2,1-2H3,(H2,36,40)(H2,37,41)/t22-,23?/m0/s1
InChIKeyMTPIATSDDKBSEU-NQCNTLBGSA-N
XLogP6.65
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol with MolForge

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Related Compounds

2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 154573640
US10308614, Example 8
CID 137029438
2-[6-amino-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 162651704
US10308614, Example 57
CID 137029437
US10308614, Example 181
CID 137029516
US10308614, Example 183
CID 137029517
2-[6-(methylamino)-5-[(3R)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 162645003
2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 162669743
2-[6-Amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol
CID 137291780
2-[6-Amino-5-[1-(4-piperazin-1-ylphenyl)piperidin-3-yl]oxypyridazin-3-yl]-4-fluorophenol
CID 156318662
2-[6-Amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol
CID 170624780
2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol
CID 170625013

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol?
The IUPAC name of 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol (CID 137291776) is 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol.
What is the SMILES notation for 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol?
The canonical SMILES for 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol is CC(Cc1ccccc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N.
What is the InChIKey of 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol?
The InChIKey is MTPIATSDDKBSEU-NQCNTLBGSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-22-10-8-9-17-42(22)30-20-28(38-40-34(30)36)27-19-25(15-16-31(27)43)45-32-14-7-6-13-26(32)29-21-33(35(37)41-39-29)44-23(2)18-24-11-4-3-5-12-24/h3-7,11-16,19-23,43H,8-10,17-18H2,1-2H3,(H2,36,40)(H2,37,41)/t22-,23?/m0/s1.
What are the key properties of 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol?
2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol has a molecular weight of 603.73 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-[2-[6-amino-5-(1-phenylpropan-2-yloxy)pyridazin-3-yl]phenoxy]phenol is sourced from PubChem (CID 137291776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).