2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol

C27H30F2N6O2 — CID 90252142

IUPAC2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C27H30F2N6O2/c1-15-9-17(12-22(30)26(15)37-2)19-5-7-31-14-24(19)33-27-32-13-18-3-4-23(34-35(18)27)25-20(28)10-16(6-8-36)11-21(25)29/h3-5,7,10-11,13-15,17,22,26,36H,6,8-9,12,30H2,1-2H3,(H,32,33)/t15-,17+,22+,26+/m0/s1
InChIKeyCWULODHEZFKAFZ-LGJLOKMGSA-N
MW508.57 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol

2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol (PubChem CID 90252142) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol.

Molecular Properties

Compound Name2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
PubChem CID90252142
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C27H30F2N6O2/c1-15-9-17(12-22(30)26(15)37-2)19-5-7-31-14-24(19)33-27-32-13-18-3-4-23(34-35(18)27)25-20(28)10-16(6-8-36)11-21(25)29/h3-5,7,10-11,13-15,17,22,26,36H,6,8-9,12,30H2,1-2H3,(H,32,33)/t15-,17+,22+,26+/m0/s1
InChIKeyCWULODHEZFKAFZ-LGJLOKMGSA-N
XLogP4.20
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol?
The IUPAC name of 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol (CID 90252142) is 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol.
What is the SMILES notation for 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol?
The canonical SMILES for 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol is CO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol?
The InChIKey is CWULODHEZFKAFZ-LGJLOKMGSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-15-9-17(12-22(30)26(15)37-2)19-5-7-31-14-24(19)33-27-32-13-18-3-4-23(34-35(18)27)25-20(28)10-16(6-8-36)11-21(25)29/h3-5,7,10-11,13-15,17,22,26,36H,6,8-9,12,30H2,1-2H3,(H,32,33)/t15-,17+,22+,26+/m0/s1.
What are the key properties of 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol?
2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol has a molecular weight of 508.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol is sourced from PubChem (CID 90252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).