2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine

C22H29N7 — CID 163350672

IUPAC2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
SMILESCC(C)(C)c1cn2nc(N3CCCN(c4ccnc(C5CC5)n4)CC3)ccc2n1
InChIInChI=1S/C22H29N7/c1-22(2,3)17-15-29-19(24-17)7-8-20(26-29)28-12-4-11-27(13-14-28)18-9-10-23-21(25-18)16-5-6-16/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyGKTPBRDGCDHKNN-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.41
Rot. Bonds3

About 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine

2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 163350672) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
PubChem CID163350672
Molecular FormulaC22H29N7
Molecular Weight391.52 g/mol
Exact Mass391.25
IUPAC Name2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine
SMILESCC(C)(C)c1cn2nc(N3CCCN(c4ccnc(C5CC5)n4)CC3)ccc2n1
InChIInChI=1S/C22H29N7/c1-22(2,3)17-15-29-19(24-17)7-8-20(26-29)28-12-4-11-27(13-14-28)18-9-10-23-21(25-18)16-5-6-16/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyGKTPBRDGCDHKNN-UHFFFAOYSA-N
XLogP3.41
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine (CID 163350672) is 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine is CC(C)(C)c1cn2nc(N3CCCN(c4ccnc(C5CC5)n4)CC3)ccc2n1.
What is the InChIKey of 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is GKTPBRDGCDHKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-22(2,3)17-15-29-19(24-17)7-8-20(26-29)28-12-4-11-27(13-14-28)18-9-10-23-21(25-18)16-5-6-16/h7-10,15-16H,4-6,11-14H2,1-3H3.
What are the key properties of 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine?
2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 391.52 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 163350672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).