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

C29H32F2N6O3 — CID 90251940

IUPAC(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H32F2N6O3/c1-16-10-17(11-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-18-2-3-25(36-37(18)29)27-22(30)12-20(13-23(27)31)40-19-5-8-39-9-6-19/h2-4,7,12-17,19,24,28,38H,5-6,8-11,32H2,1H3,(H,34,35)/t16-,17+,24+,28-/m0/s1
InChIKeyQKSQSJDOMQWZKH-QKOUFFOPSA-N
MW550.61 g/mol
LogP4.57
Rot. Bonds6

About (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 90251940) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
PubChem CID90251940
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H32F2N6O3/c1-16-10-17(11-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-18-2-3-25(36-37(18)29)27-22(30)12-20(13-23(27)31)40-19-5-8-39-9-6-19/h2-4,7,12-17,19,24,28,38H,5-6,8-11,32H2,1H3,(H,34,35)/t16-,17+,24+,28-/m0/s1
InChIKeyQKSQSJDOMQWZKH-QKOUFFOPSA-N
XLogP4.57
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 90251940) is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O.
What is the InChIKey of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The InChIKey is QKSQSJDOMQWZKH-QKOUFFOPSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-16-10-17(11-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-18-2-3-25(36-37(18)29)27-22(30)12-20(13-23(27)31)40-19-5-8-39-9-6-19/h2-4,7,12-17,19,24,28,38H,5-6,8-11,32H2,1H3,(H,34,35)/t16-,17+,24+,28-/m0/s1.
What are the key properties of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 550.61 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 90251940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).