(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol

C28H32F2N6O2 — CID 90252290

IUPAC(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@](C)(O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N6O2/c1-4-38-15-17-10-21(29)26(22(30)11-17)23-6-5-19-13-33-27(36(19)35-23)34-24-14-32-8-7-20(24)18-9-16(2)28(3,37)25(31)12-18/h5-8,10-11,13-14,16,18,25,37H,4,9,12,15,31H2,1-3H3,(H,33,34)/t16-,18?,25+,28+/m0/s1
InChIKeyDFUZAMGRZFWDTK-JKPXKUSUSA-N
MW522.60 g/mol
LogP4.94
Rot. Bonds7

About (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol

(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol (PubChem CID 90252290) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
PubChem CID90252290
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@](C)(O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N6O2/c1-4-38-15-17-10-21(29)26(22(30)11-17)23-6-5-19-13-33-27(36(19)35-23)34-24-14-32-8-7-20(24)18-9-16(2)28(3,37)25(31)12-18/h5-8,10-11,13-14,16,18,25,37H,4,9,12,15,31H2,1-3H3,(H,33,34)/t16-,18?,25+,28+/m0/s1
InChIKeyDFUZAMGRZFWDTK-JKPXKUSUSA-N
XLogP4.94
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The IUPAC name of (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol (CID 90252290) is (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol is CCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@](C)(O)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
The InChIKey is DFUZAMGRZFWDTK-JKPXKUSUSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-4-38-15-17-10-21(29)26(22(30)11-17)23-6-5-19-13-33-27(36(19)35-23)34-24-14-32-8-7-20(24)18-9-16(2)28(3,37)25(31)12-18/h5-8,10-11,13-14,16,18,25,37H,4,9,12,15,31H2,1-3H3,(H,33,34)/t16-,18?,25+,28+/m0/s1.
What are the key properties of (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol?
(1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol has a molecular weight of 522.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 90252290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).