1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea

C27H30N6O3 — CID 135217330

IUPAC1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Nc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H30N6O3/c1-17-14-22(32-13-12-21(16-32)30-27(34)29-20-8-6-5-7-9-20)26-28-18(2)25(33(26)31-17)19-10-11-23(35-3)24(15-19)36-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H2,29,30,34)/t21-/m1/s1
InChIKeyMLMWDEUDKBAQOF-OAQYLSRUSA-N
MW486.58 g/mol
LogP4.43
Rot. Bonds6

About 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea

1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea (PubChem CID 135217330) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea
PubChem CID135217330
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Nc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H30N6O3/c1-17-14-22(32-13-12-21(16-32)30-27(34)29-20-8-6-5-7-9-20)26-28-18(2)25(33(26)31-17)19-10-11-23(35-3)24(15-19)36-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H2,29,30,34)/t21-/m1/s1
InChIKeyMLMWDEUDKBAQOF-OAQYLSRUSA-N
XLogP4.43
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea (CID 135217330) is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Nc5ccccc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea?
The InChIKey is MLMWDEUDKBAQOF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-14-22(32-13-12-21(16-32)30-27(34)29-20-8-6-5-7-9-20)26-28-18(2)25(33(26)31-17)19-10-11-23(35-3)24(15-19)36-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H2,29,30,34)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea?
1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea has a molecular weight of 486.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-phenylurea is sourced from PubChem (CID 135217330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).