N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine

C29H32F2N6O2 — CID 123259337

IUPACN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCC1CC(N)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C1
InChIInChI=1S/C29H32F2N6O2/c1-17-10-18(12-19(32)11-17)23-4-7-33-16-27(23)35-29-34-15-20-2-3-26(36-37(20)29)28-24(30)13-22(14-25(28)31)39-21-5-8-38-9-6-21/h2-4,7,13-19,21H,5-6,8-12,32H2,1H3,(H,34,35)
InChIKeyUARLTMMNHBTEHB-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.60
Rot. Bonds6

About N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 123259337) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID123259337
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC NameN-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCC1CC(N)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C1
InChIInChI=1S/C29H32F2N6O2/c1-17-10-18(12-19(32)11-17)23-4-7-33-16-27(23)35-29-34-15-20-2-3-26(36-37(20)29)28-24(30)13-22(14-25(28)31)39-21-5-8-38-9-6-21/h2-4,7,13-19,21H,5-6,8-12,32H2,1H3,(H,34,35)
InChIKeyUARLTMMNHBTEHB-UHFFFAOYSA-N
XLogP5.60
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123615944
N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 123954580
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252013
4-[7-[[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenol
CID 137043216
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252278
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123339471
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 118535043
1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine
CID 123175084
N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 123526898
(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
2-amino-4-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-1,6-dimethylcyclohexan-1-ol
CID 123385541
4-[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]oxane-4-carbonitrile
CID 90252152

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 123259337) is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine is CC1CC(N)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C1.
What is the InChIKey of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is UARLTMMNHBTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-17-10-18(12-19(32)11-17)23-4-7-33-16-27(23)35-29-34-15-20-2-3-26(36-37(20)29)28-24(30)13-22(14-25(28)31)39-21-5-8-38-9-6-21/h2-4,7,13-19,21H,5-6,8-12,32H2,1H3,(H,34,35).
What are the key properties of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine?
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 534.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123259337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).