N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine

C24H30ClFN4O2 — CID 121426203

IUPACN-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1CO[C@H]1CCCCO1
InChIInChI=1S/C24H30ClFN4O2/c1-15-20(30-23(27-15)19(13-21(25)29-30)28-24(2,3)4)12-16-8-7-9-18(26)17(16)14-32-22-10-5-6-11-31-22/h7-9,13,22,28H,5-6,10-12,14H2,1-4H3/t22-/m0/s1
InChIKeyKBBIMGLVVYTCBK-QFIPXVFZSA-N
MW460.98 g/mol
LogP5.67
Rot. Bonds6

About N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine

N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 121426203) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine
PubChem CID121426203
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC NameN-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1CO[C@H]1CCCCO1
InChIInChI=1S/C24H30ClFN4O2/c1-15-20(30-23(27-15)19(13-21(25)29-30)28-24(2,3)4)12-16-8-7-9-18(26)17(16)14-32-22-10-5-6-11-31-22/h7-9,13,22,28H,5-6,10-12,14H2,1-4H3/t22-/m0/s1
InChIKeyKBBIMGLVVYTCBK-QFIPXVFZSA-N
XLogP5.67
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine (CID 121426203) is N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine is Cc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1CO[C@H]1CCCCO1.
What is the InChIKey of N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is KBBIMGLVVYTCBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-15-20(30-23(27-15)19(13-21(25)29-30)28-24(2,3)4)12-16-8-7-9-18(26)17(16)14-32-22-10-5-6-11-31-22/h7-9,13,22,28H,5-6,10-12,14H2,1-4H3/t22-/m0/s1.
What are the key properties of N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine?
N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine has a molecular weight of 460.98 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-3-[[3-fluoro-2-[[(2S)-oxan-2-yl]oxymethyl]phenyl]methyl]-2-methylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 121426203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).