3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine

C24H22ClN7 — CID 155560538

IUPAC3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine
SMILESCn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21
InChIInChI=1S/C24H22ClN7/c1-31-20-11-16(9-10-18(20)29-24(31)28-17-5-3-2-4-6-17)21-14-27-23-19(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29)
InChIKeyAPBYJKKXNBODGN-UHFFFAOYSA-N
MW443.94 g/mol
LogP5.50
Rot. Bonds6

About 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155560538) has the molecular formula C24H22ClN7 and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID155560538
Molecular FormulaC24H22ClN7
Molecular Weight443.94 g/mol
Exact Mass443.16
IUPAC Name3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine
SMILESCn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21
InChIInChI=1S/C24H22ClN7/c1-31-20-11-16(9-10-18(20)29-24(31)28-17-5-3-2-4-6-17)21-14-27-23-19(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29)
InChIKeyAPBYJKKXNBODGN-UHFFFAOYSA-N
XLogP5.50
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine (CID 155560538) is 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine is Cn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21.
What is the InChIKey of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is APBYJKKXNBODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7/c1-31-20-11-16(9-10-18(20)29-24(31)28-17-5-3-2-4-6-17)21-14-27-23-19(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29).
What are the key properties of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 443.94 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).