[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone

C27H29F3N8O — CID 90826255

IUPAC[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
SMILESCC(C)(N)CN1CCN(C(=O)c2ccc(-c3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)nn34)cc2)CC1
InChIInChI=1S/C27H29F3N8O/c1-26(2,32)16-36-9-11-37(12-10-36)25(39)18-5-3-17(4-6-18)22-15-33-23-8-7-21(35-38(22)23)19-13-20(27(28,29)30)24(31)34-14-19/h3-8,13-15H,9-12,16,32H2,1-2H3,(H2,31,34)
InChIKeyKFANRQDCYJXILC-UHFFFAOYSA-N
MW538.58 g/mol
LogP3.55
Rot. Bonds5

About [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone

[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone (PubChem CID 90826255) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
PubChem CID90826255
Molecular FormulaC27H29F3N8O
Molecular Weight538.58 g/mol
Exact Mass538.24
IUPAC Name[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
SMILESCC(C)(N)CN1CCN(C(=O)c2ccc(-c3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)nn34)cc2)CC1
InChIInChI=1S/C27H29F3N8O/c1-26(2,32)16-36-9-11-37(12-10-36)25(39)18-5-3-17(4-6-18)22-15-33-23-8-7-21(35-38(22)23)19-13-20(27(28,29)30)24(31)34-14-19/h3-8,13-15H,9-12,16,32H2,1-2H3,(H2,31,34)
InChIKeyKFANRQDCYJXILC-UHFFFAOYSA-N
XLogP3.55
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?
The IUPAC name of [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone (CID 90826255) is [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?
The canonical SMILES for [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone is CC(C)(N)CN1CCN(C(=O)c2ccc(-c3cnc4ccc(-c5cnc(N)c(C(F)(F)F)c5)nn34)cc2)CC1.
What is the InChIKey of [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?
The InChIKey is KFANRQDCYJXILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-26(2,32)16-36-9-11-37(12-10-36)25(39)18-5-3-17(4-6-18)22-15-33-23-8-7-21(35-38(22)23)19-13-20(27(28,29)30)24(31)34-14-19/h3-8,13-15H,9-12,16,32H2,1-2H3,(H2,31,34).
What are the key properties of [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone has a molecular weight of 538.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone is sourced from PubChem (CID 90826255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).