(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

C25H26F2N6O — CID 90251951

IUPAC(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C25H26F2N6O/c1-13-7-18(26)23(19(27)8-13)21-4-3-16-11-30-25(33(16)32-21)31-22-12-29-6-5-17(22)15-9-14(2)24(34)20(28)10-15/h3-8,11-12,14-15,20,24,34H,9-10,28H2,1-2H3,(H,30,31)/t14-,15+,20+,24+/m0/s1
InChIKeyKAJVFMKKTXVAIX-DFMDOGHASA-N
MW464.52 g/mol
LogP4.32
Rot. Bonds4

About (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 90251951) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
PubChem CID90251951
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C25H26F2N6O/c1-13-7-18(26)23(19(27)8-13)21-4-3-16-11-30-25(33(16)32-21)31-22-12-29-6-5-17(22)15-9-14(2)24(34)20(28)10-15/h3-8,11-12,14-15,20,24,34H,9-10,28H2,1-2H3,(H,30,31)/t14-,15+,20+,24+/m0/s1
InChIKeyKAJVFMKKTXVAIX-DFMDOGHASA-N
XLogP4.32
TPSA101.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 90251951) is (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is Cc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The InChIKey is KAJVFMKKTXVAIX-DFMDOGHASA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-13-7-18(26)23(19(27)8-13)21-4-3-16-11-30-25(33(16)32-21)31-22-12-29-6-5-17(22)15-9-14(2)24(34)20(28)10-15/h3-8,11-12,14-15,20,24,34H,9-10,28H2,1-2H3,(H,30,31)/t14-,15+,20+,24+/m0/s1.
What are the key properties of (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
(1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 464.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 90251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).