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

C27H30F2N6O2 — CID 90251946

IUPAC(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C27H30F2N6O2/c1-14(2)37-18-10-20(28)25(21(29)11-18)23-5-4-17-12-32-27(35(17)34-23)33-24-13-31-7-6-19(24)16-8-15(3)26(36)22(30)9-16/h4-7,10-16,22,26,36H,8-9,30H2,1-3H3,(H,32,33)/t15-,16+,22+,26-/m0/s1
InChIKeyVACCMFNXMDJYAK-ABBVGRBHSA-N
MW508.57 g/mol
LogP4.80
Rot. Bonds6

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

(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 90251946) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
PubChem CID90251946
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C27H30F2N6O2/c1-14(2)37-18-10-20(28)25(21(29)11-18)23-5-4-17-12-32-27(35(17)34-23)33-24-13-31-7-6-19(24)16-8-15(3)26(36)22(30)9-16/h4-7,10-16,22,26,36H,8-9,30H2,1-3H3,(H,32,33)/t15-,16+,22+,26-/m0/s1
InChIKeyVACCMFNXMDJYAK-ABBVGRBHSA-N
XLogP4.80
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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 (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 90251946) is (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is CC(C)Oc1cc(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 (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The InChIKey is VACCMFNXMDJYAK-ABBVGRBHSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-14(2)37-18-10-20(28)25(21(29)11-18)23-5-4-17-12-32-27(35(17)34-23)33-24-13-31-7-6-19(24)16-8-15(3)26(36)22(30)9-16/h4-7,10-16,22,26,36H,8-9,30H2,1-3H3,(H,32,33)/t15-,16+,22+,26-/m0/s1.
What are the key properties of (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 508.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 90251946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).