4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile

C23H20N10O — CID 163228801

IUPAC4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
SMILESCNc1ccnc(-c2cnc3ccc(-c4cccc(O[C@@H](C)Cn5cnnn5)c4)nn23)c1C#N
InChIInChI=1S/C23H20N10O/c1-15(13-32-14-28-30-31-32)34-17-5-3-4-16(10-17)19-6-7-22-27-12-21(33(22)29-19)23-18(11-24)20(25-2)8-9-26-23/h3-10,12,14-15H,13H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyBLCPAPIEVSAIPD-HNNXBMFYSA-N
MW452.48 g/mol
LogP2.83
Rot. Bonds7

About 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile

4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile (PubChem CID 163228801) has the molecular formula C23H20N10O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
PubChem CID163228801
Molecular FormulaC23H20N10O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
SMILESCNc1ccnc(-c2cnc3ccc(-c4cccc(O[C@@H](C)Cn5cnnn5)c4)nn23)c1C#N
InChIInChI=1S/C23H20N10O/c1-15(13-32-14-28-30-31-32)34-17-5-3-4-16(10-17)19-6-7-22-27-12-21(33(22)29-19)23-18(11-24)20(25-2)8-9-26-23/h3-10,12,14-15H,13H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyBLCPAPIEVSAIPD-HNNXBMFYSA-N
XLogP2.83
TPSA131.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile (CID 163228801) is 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile is CNc1ccnc(-c2cnc3ccc(-c4cccc(O[C@@H](C)Cn5cnnn5)c4)nn23)c1C#N.
What is the InChIKey of 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?
The InChIKey is BLCPAPIEVSAIPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N10O/c1-15(13-32-14-28-30-31-32)34-17-5-3-4-16(10-17)19-6-7-22-27-12-21(33(22)29-19)23-18(11-24)20(25-2)8-9-26-23/h3-10,12,14-15H,13H2,1-2H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile?
4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile has a molecular weight of 452.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163228801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).